IMGT/3Dstructure-DB Release User Manual

Version 1, January 2010


CONTENTS

  1. INTRODUCTION
  2. IMGT/3Dstructure-DB ANNOTATION LEVEL
  3. STRUCTURE OF A RENUMBERED FILE (PDB)
  4. STRUCTURE OF A RENUMBERED FILE (INN)
  5. STRUCTURE OF A RENUMBERED FILE (Kabat)

1. INTRODUCTION

This document describes the format and conventions used in IMGT/3Dstructure-DB. An attempt has been made to make the collected data as easily accessible as possible without restricting their usefulness to a particular type of computing environment. The structure is based on the PDB File Format. The Protein Data Bank (PDB) format provides a standard representation for macromolecular structure data derived from X-ray diffraction and NMR studies.

For more details, please see PDB File Format

The database is composed of PDB 3D structure entries and INN/WHO 2D entries. IMGT/3Dstructure-DB provides a unique expertised resource on IG, TR, MHC and RPI with known 3D structures. Structural data are extracted from the Protein Data Bank PDB. The IMGT/3Dstructure-DB standardized information includes IMGT annotation on the sequences, 2D structures (IMGT Colliers de Perles) and 3D structures of IG, TR, MHC, and RPI with known 3D structures which are available in IMGT/3Dstructure-DB cards. In 2008, amino acid sequences from INN/WHO were entered in IMGT/2Dstructure-DB, a section of IMGT/3Dstructure-DB. They comprise those of monoclonal antibodies (IG, mAb) and fusion proteins for immune applications (FPIA).

2. IMGT/3Dstructure-DB ANNOTATION LEVEL

In IMGT/3Dstructure-DB, annotations are according to the IMGT Scientific chart rules based on the IMGT-ONTOLOGY concepts. There exists for each entry of the database an IMGT renumbered coordinate file. An IMGT renumbered coordinate file is created using for each position a number corresponding to the IMGT number in the domain. The IMGT numbering of the coordinate files follows the following rules:

3. STRUCTURE OF A RENUMBERED FILE (PDB)

A sample IMGT/3Dstructure-DB flat file (PDB 1AO7) is shown below:

HEADER    COMPLEX (MHC/VIRAL PEPTIDE/RECEPTOR)    21-JUL-97   1AO7
TITLE     COMPLEX BETWEEN HUMAN T-CELL RECEPTOR, VIRAL PEPTIDE (TAX),
TITLE    2 AND HLA-A 0201
COMPND    MOL_ID: 1;
COMPND   2 MOLECULE: HLA-A 0201;
COMPND   3 CHAIN: A;
COMPND   4 FRAGMENT: EXTRACELLULAR DOMAINS ALPHA 1, ALPHA 2, ALPHA 3;
COMPND   5 SYNONYM: HLA-A2 HEAVY CHAIN;
COMPND   6 ENGINEERED: YES;
COMPND   7 BIOLOGICAL_UNIT: HETERODIMER OF HEAVY CHAIN A AND BETA-2
COMPND   8 BETA-2 MICROGLOBULIN B;
COMPND   9 MOL_ID: 2;
COMPND  10 MOLECULE: BETA-2 MICROGLOBULIN;
COMPND  11 CHAIN: B;
COMPND  12 ENGINEERED: YES;
COMPND  13 MUTATION: Y67C, K91C;
COMPND  14 BIOLOGICAL_UNIT: HETERODIMER OF HEAVY CHAIN A AND BETA-2
COMPND  15 MICROGLOBULIN B;
COMPND  16 MOL_ID: 3;
COMPND  17 MOLECULE: TAX PEPTIDE;
COMPND  18 CHAIN: C;
COMPND  19 FRAGMENT: RESIDUES 11 - 19 FROM TAX PROTEIN OF HUMAN T
COMPND  20 LYMPHOTROPIC VIRUS TYPE 1;
COMPND  21 ENGINEERED: YES;
COMPND  22 MOL_ID: 4;
COMPND  23 MOLECULE: T CELL RECEPTOR ALPHA;
COMPND  24 CHAIN: D;
COMPND  25 FRAGMENT: EXTRACELLULAR DOMAINS V AND C, RESIDUES 1 - 212;
COMPND  26 ENGINEERED: YES;
COMPND  27 BIOLOGICAL_UNIT: ALPHA-BETA DIMER;
COMPND  28 MOL_ID: 5;
COMPND  29 MOLECULE: T CELL RECEPTOR BETA;
COMPND  30 CHAIN: E;
COMPND  31 FRAGMENT: EXTRACELLULAR DOMAINS V AND C, RESIDUES 1 - 246;
COMPND  32 ENGINEERED: YES;
COMPND  33 MUTATION: C191A;
COMPND  34 BIOLOGICAL_UNIT: ALPHA-BETA DIMER
SOURCE    MOL_ID: 1;
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE   3 ORGANISM_COMMON: HUMAN;
SOURCE   4 CELLULAR_LOCATION: PLASMA MEMBRANE;
SOURCE   5 GENE: HLA-A 0201;
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: XA90;
SOURCE   8 EXPRESSION_SYSTEM_CELLULAR_LOCATION: REFOLDED FROM
SOURCE   9 INCLUSION BODIES;
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PHN1+;
SOURCE  11 MOL_ID: 2;
SOURCE  12 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE  13 ORGANISM_COMMON: HUMAN;
SOURCE  14 CELLULAR_LOCATION: EXTRACELLULAR;
SOURCE  15 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE  16 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);
SOURCE  17 EXPRESSION_SYSTEM_CELLULAR_LOCATION: REFOLDED FROM
SOURCE  18 INCLUSION BODIES;
SOURCE  19 EXPRESSION_SYSTEM_PLASMID: PLM1;
SOURCE  20 MOL_ID: 3;
SOURCE  21 SYNTHETIC: YES;
SOURCE  22 ORGANISM_SCIENTIFIC: HUMAN T LYMPHOTROPIC VIRUS TYPE 1;
SOURCE  23 ORGANISM_COMMON: HTLV-1;
SOURCE  24 OTHER_DETAILS: RESIDUES 11-19 OF TAX PROTEIN;
SOURCE  25 MOL_ID: 4;
SOURCE  26 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE  27 ORGANISM_COMMON: HUMAN;
SOURCE  28 CELL: T-LYMPHOCYTE;
SOURCE  29 CELLULAR_LOCATION: PLASMA MEMBRANE;
SOURCE  30 GENE: V ALPHA 2.3 [AV2S1A2] - J ALPHA 24 - C ALPHA;
SOURCE  31 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE  32 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);
SOURCE  33 EXPRESSION_SYSTEM_CELLULAR_LOCATION: REFOLDED FROM
SOURCE  34 INCLUSION BODIES;
SOURCE  35 EXPRESSION_SYSTEM_PLASMID: PLM1;
SOURCE  36 MOL_ID: 5;
SOURCE  37 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE  38 ORGANISM_COMMON: HUMAN;
SOURCE  39 CELL: T-LYMPHOCYTE;
SOURCE  40 CELLULAR_LOCATION: PLASMA MEMBRANE;
SOURCE  41 GENE: V BETA 12.3 [BV13S1] - D BETA 2.1 - J BETA 2.1 - C
SOURCE  42 BETA 2;
SOURCE  43 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE  44 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);
SOURCE  45 EXPRESSION_SYSTEM_CELLULAR_LOCATION: REFOLDED FROM
SOURCE  46 INCLUSION BODIES;
SOURCE  47 EXPRESSION_SYSTEM_PLASMID: PLM1
KEYWDS    CLASS I MHC, T-CELL RECEPTOR, VIRAL PEPTIDE,
KEYWDS   2 COMPLEX (MHC/VIRAL PEPTIDE/RECEPTOR
EXPDTA    X-RAY DIFFRACTION
AUTHOR    D.N.GARBOCZI,P.GHOSH,U.UTZ,Q.R.FAN,W.E.BIDDISON,D.C.WILEY
REVDAT   1   17-SEP-97 1AO7    0
JRNL        AUTH   D.N.GARBOCZI,P.GHOSH,U.UTZ,Q.R.FAN,W.E.BIDDISON,
JRNL        AUTH 2 D.C.WILEY
JRNL        TITL   STRUCTURE OF THE COMPLEX BETWEEN HUMAN T-CELL
JRNL        TITL 2 RECEPTOR, VIRAL PEPTIDE AND HLA-A2
JRNL        REF    NATURE                        V. 384   134 1996
JRNL        REFN   ASTM NATUAS  UK ISSN 0028-0836                 0006
REMARK   1
REMARK   1 REFERENCE 1
REMARK   1  AUTH   D.N.GARBOCZI,U.UTZ,P.GHOSH,A.SETH,J.KIM,
REMARK   1  AUTH 2 E.A.VANTIENHOVEN,W.E.BIDDISON,D.C.WILEY
REMARK   1  TITL   ASSEMBLY, SPECIFIC BINDING, AND CRYSTALLIZATION OF
REMARK   1  TITL 2 A HUMAN TCR-ALPHABETA WITH AN ANTIGENIC TAX PEPTIDE
REMARK   1  TITL 3 FROM HUMAN T LYMPHOTROPIC VIRUS TYPE 1 AND THE
REMARK   1  TITL 4 CLASS I MHC MOLECULE HLA-A2
REMARK   1  REF    J.IMMUNOL.                    V. 157  5403 1996
REMARK   1  REFN   ASTM JOIMA3  US ISSN 0022-1767                 0952
REMARK   2
REMARK   2 RESOLUTION. 2.6  ANGSTROMS.
REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : X-PLOR 3.1
REMARK   3   AUTHORS     : BRUNGER
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.6
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 6.0
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 1000000000.
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 94.9
REMARK   3   NUMBER OF REFLECTIONS             : 29279
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT.
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT
REMARK   3   FREE R VALUE TEST SET SELECTION  : SHELLS
REMARK   3   R VALUE            (WORKING SET) : 0.245
REMARK   3   FREE R VALUE                     : 0.320
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 10.3
REMARK   3   FREE R VALUE TEST SET COUNT      : 3006
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.006
REMARK   3
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.
REMARK   3   TOTAL NUMBER OF BINS USED           : 8
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.60
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.71
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 83.7
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 2878
REMARK   3   BIN R VALUE           (WORKING SET) : 0.359
REMARK   3   BIN FREE R VALUE                    : 0.416
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 9.1
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 289
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.024
REMARK   3
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK   3   PROTEIN ATOMS            : 5673
REMARK   3   NUCLEIC ACID ATOMS       : 0
REMARK   3   HETEROGEN ATOMS          : 6
REMARK   3   SOLVENT ATOMS            : 37
REMARK   3
REMARK   3  B VALUES.
REMARK   3   FROM WILSON PLOT           (A**2) : 48.5
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 42.4
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) : -6.
REMARK   3    B22 (A**2) : 6.
REMARK   3    B33 (A**2) : 6.
REMARK   3    B12 (A**2) : 0.
REMARK   3    B13 (A**2) : 0.
REMARK   3    B23 (A**2) : 0.
REMARK   3
........................................................

REMARK 410
REMARK 410 IMGT/3Dstructure-DB annotations
REMARK 410 (http://www.imgt.org)
REMARK 410
REMARK 410 ligand(s)
REMARK 410 Ethyl Mercury Ion
REMARK 410 IMGT receptor type
REMARK 410
REMARK 410 IMGT receptor description
REMARK 410 Ion
REMARK 410 Species
REMARK 410 Chain ID
REMARK 410 1ao7_2
REMARK 410
REMARK 410 IMGT protein name
REMARK 410 HLA-A*0201
REMARK 410 IMGT receptor type
REMARK 410 MHC
REMARK 410 IMGT receptor description
REMARK 410 MHC-I-ALPHA_B2M
REMARK 410 Species
REMARK 410 Homo sapiens (Human)
REMARK 410 Chain ID
REMARK 410 1ao7_A,1ao7_B
REMARK 410
REMARK 410 IMGT protein name
REMARK 410 A6
REMARK 410 IMGT receptor type
REMARK 410 TR
REMARK 410 IMGT receptor description
REMARK 410 TR-ALPHA_BETA-1
REMARK 410 Species
REMARK 410 Homo sapiens (Human)
REMARK 410 Chain ID
REMARK 410 1ao7_D,1ao7_E
REMARK 410
REMARK 410 ligand(s)
REMARK 410 Ethyl Mercury Ion
REMARK 410 IMGT receptor type
REMARK 410
REMARK 410 IMGT receptor description
REMARK 410 Ion
REMARK 410 Species
REMARK 410 Chain ID
REMARK 410 1ao7_1
REMARK 410
REMARK 410 ligand(s)
REMARK 410 Tax peptide 11-19 (Q82235)
REMARK 410 IMGT receptor type
REMARK 410
REMARK 410 IMGT receptor description
REMARK 410 Peptide
REMARK 410 Species
REMARK 410 Human T lymphotropic virus type 1
REMARK 410 Chain ID
REMARK 410 1ao7_C
REMARK 410
REMARK 410
REMARK 410 Chain ID                1ao7_A (1AO7A)
REMARK 410 IMGT chain description  I-ALPHA
REMARK 410 Chain amino acid sequence
REMARK 410 [                                        G-DOMAIN
REMARK 410 GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRK
REMARK 410                        ][
REMARK 410 VKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRS
REMARK 410 G-DOMAIN                                         ][
REMARK 410 WTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHE
REMARK 410                        C-LIKE-DOMAIN
REMARK 410 ATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHE
REMARK 410          ]
REMARK 410 GLPKPLTLRWE
REMARK 410 G-DOMAIN      IMGT domain description  G-ALPHA1
REMARK 410 G-DOMAIN      IMGT gene and allele     HLA-A*0201
REMARK 410 G-DOMAIN      ..........GSHSMRY.FFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAA
REMARK 410 G-DOMAIN      SQRMEPRA.......PWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYN
REMARK 410 G-DOMAIN      QSEA
REMARK 410 G-DOMAIN      IMGT domain description  G-ALPHA2
REMARK 410 G-DOMAIN      IMGT gene and allele     HLA-A*0201
REMARK 410 G-DOMAIN      ..........GSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKED..L
REMARK 410 G-DOMAIN      RSWTAAD.......MAAQTTKHKWEAA.HVAEQLRAYLEGTCVEWLRRYLEN
REMARK 410 G-DOMAIN      GKETLQRT
REMARK 410 C-LIKE-DOMAIN IMGT domain description  C-LIKE
REMARK 410 C-LIKE-DOMAIN IMGT gene and allele     HLA-A*0201
REMARK 410 C-LIKE-DOMAIN Sheet composition        [A B D E] [C F G]
REMARK 410 C-LIKE-DOMAIN .......DAPKTHMTHHAVSD......HEATLRCWALSFYP..AEITLTWQR
REMARK 410 C-LIKE-DOMAIN DGEDQTQ..DTELVETRPAGD......GTFQKWAAVVVPSG.....QEQRYT
REMARK 410 C-LIKE-DOMAIN CHVQHEG..LPKPLTLRW
REMARK 410
REMARK 410 Chain ID                1ao7_B (1AO7B)
REMARK 410 IMGT chain description  B2M
REMARK 410 Chain amino acid sequence
REMARK 410  [                                          C-LIKE-DOMAIN
REMARK 410 MIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPSDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLL
REMARK 410                                  ]
REMARK 410 YCTEFTPTEKDEYACRVNHVTLSQPCIVKWDRDM
REMARK 410 C-LIKE-DOMAIN IMGT domain description  C-LIKE
REMARK 410 C-LIKE-DOMAIN IMGT gene and allele     B2M
REMARK 410 C-LIKE-DOMAIN Sheet composition        [A B D E] [C F G]
REMARK 410 C-LIKE-DOMAIN .....IQRTPKIQVYSRHPAEN....GKSNFLNCYVSGFHP..SDIEVDLLK
REMARK 410 C-LIKE-DOMAIN NGERIE...KVEHSDLSFSKD......WSFYLLYCTEFTPTE.....KDEYA
REMARK 410 C-LIKE-DOMAIN CRVNHVT..LSQPCIVKWDRDM
REMARK 410
REMARK 410 Chain ID                1ao7_D (1AO7D)
REMARK 410 IMGT chain description  TR-ALPHA
REMARK 410 Chain amino acid sequence
REMARK 410 [                                        V-REGION
REMARK 410 KEVEQNSGPLSVPEGAIASLNCTYSDRGSQSFFWYRQYSGKSPELIMSIYSNGDKEDGRFTAQLNK
REMARK 410                        ][     J-REGION     ] [
REMARK 410 ASQYVSLLIRDSQPSDSATYLCAVTTDSWGKLQFGAGTQVVVTPDIQNPDPAVYQLRDSKSSDKSV
REMARK 410                     C-REGION
REMARK 410 CLFTDFDSQTNVSQSKDSDVYITDKTVLDMRSMDFKSNSAVAWSNKSDFACANAFNNSIIPEDTFF
REMARK 410   ]
REMARK 410 PSPESS
REMARK 410 V-DOMAIN      IMGT domain description  V-ALPHA
REMARK 410 V-DOMAIN      IMGT gene and allele     TRAV12-2*02
REMARK 410 V-DOMAIN      IMGT gene and allele     TRAJ24*02
REMARK 410 V-DOMAIN      CDR-IMGT length          [6.6.11]
REMARK 410 V-DOMAIN      Sheet composition        [A' B C" D E] [A" C C' F G]
REMARK 410 V-DOMAIN                                [   CDR1   ]
REMARK 410 V-DOMAIN      .KEVEQNSGPLSVPEGAIASLNCTYSDRG......SQSFFWYRQYSGKSPEL
REMARK 410 V-DOMAIN         [  CDR2  ]
REMARK 410 V-DOMAIN      IMSIYS....NGDKED.....GRFTAQLNKASQYVSLLIRDSQPSDSATYLC
REMARK 410 V-DOMAIN      [   CDR3    ]
REMARK 410 V-DOMAIN      AVTTDS..WGKLQFGAGTQVVVTP
REMARK 410 C-DOMAIN      IMGT domain description  C-ALPHA
REMARK 410 C-DOMAIN      IMGT gene and allele     TRAC*01
REMARK 410 C-DOMAIN      Sheet composition        [A' B E] [C F]
REMARK 410 C-DOMAIN      ....IQNPDPAVYQLRDSK........SSDKSVCLFTDFDS...QTNVSQSK
REMARK 410 C-DOMAIN      DS.......DVYITDKTVLDMRSM.DFKSNSAVAWSNKS..........DFA
REMARK 410 C-DOMAIN      CANAFNN..SIIPEDTFFPSP
REMARK 410
REMARK 410 Chain ID                1ao7_E (1AO7E)
REMARK 410 IMGT chain description  TR-BETA-1
REMARK 410 Chain amino acid sequence
REMARK 410 [                                         V-REGION
REMARK 410 NAGVTQTPKFQVLKTGQSMTLQCAQDMNHEYMSWYRQDPGMGLRLIHYSVGAGITDQGEVPNGYNV
REMARK 410                           ]N-AND-D-R[ J-REGION  ][
REMARK 410 SRSTTEDFPLRLLSAAPSQTSVYFCASRPGLAGGRPEQYFGPGTRLTVTEDLKNVFPPEVAVFEPS
REMARK 410                                            C-REGION
REMARK 410 EAEISHTQKATLVCLATGFYPDHVELSWWVNGKEVHSGVSTDPQPLKEQPALNDSRYALSSRLRVS
REMARK 410                                              ]
REMARK 410 ATFWQNPRNHFRCQVQFYGLSENDEWTQDRAKPVTQIVSAEAWGRAD
REMARK 410 V-DOMAIN      IMGT domain description  V-BETA
REMARK 410 V-DOMAIN      IMGT gene and allele     TRBV6-5*01
REMARK 410 V-DOMAIN      IMGT gene and allele     TRBJ2-7*01
REMARK 410 V-DOMAIN      CDR-IMGT length          [5.6.14]
REMARK 410 V-DOMAIN      Sheet composition        [A' B D E] [A" C C' C" F G]
REMARK 410 V-DOMAIN                                [   CDR1   ]
REMARK 410 V-DOMAIN      NAGVTQTPKFQVLKTGQSMTLQCAQDMNH.......EYMSWYRQDPGMGLRL
REMARK 410 V-DOMAIN         [  CDR2  ]
REMARK 410 V-DOMAIN      IHYSVG....AGITDQGEVP.NGYNVSRS.TTEDFPLRLLSAAPSQTSVYFC
REMARK 410 V-DOMAIN      [    CDR3    ]
REMARK 410 V-DOMAIN      ASRPGLAGGRPEQYFGPGTRLTVT
REMARK 410 C-DOMAIN      IMGT domain description  C-BETA-1
REMARK 410 C-DOMAIN      IMGT gene and allele     TRBC2*01, TRBC2*02
REMARK 410 C-DOMAIN      Sheet composition        [A B D E] [C F G]
REMARK 410 C-DOMAIN      .EDLKNVFPPEVAVFEPSEAEISH..TQKATLVCLATGFYP..DHVELSWWV
REMARK 410 C-DOMAIN      NGKEVHS..GVSTDPQPLKEQPAL.NDSRYALSSRLRVSATFWQ.NPRNHFR
REMARK 410 C-DOMAIN      CQVQFYGLSENDEWTQDRAKPVTQIVSAEAWGRA

REMARK 600
REMARK 600 HETEROGEN
REMARK 600 EMC B 100 IS COVALENTLY LINKED TO B67C; EMC B 101
REMARK 600 IS COVALENTLY LINKED TO B91C.
DBREF  1AO7 A    1   274  PDB    1AO7     1AO7             1    274
DBREF  1AO7 B    0    99  PDB    1AO7     1AO7             0     99
DBREF  1AO7 C    1     9  PDB    1AO7     1AO7             1      9
DBREF  1AO7 D    1   121  PDB    1AO7     1AO7             1    121
DBREF  1AO7 E    3   246  PDB    1AO7     1AO7             3    246
SEQRES   1 A  275  GLY SER HIS SER MET ARG TYR PHE PHE THR SER VAL SER
SEQRES   2 A  275  ARG PRO GLY ARG GLY GLU PRO ARG PHE ILE ALA VAL GLY
SEQRES   3 A  275  TYR VAL ASP ASP THR GLN PHE VAL ARG PHE ASP SER ASP
SEQRES   4 A  275  ALA ALA SER GLN ARG MET GLU PRO ARG ALA PRO TRP ILE
SEQRES   5 A  275  GLU GLN GLU GLY PRO GLU TYR TRP ASP GLY GLU THR ARG
SEQRES   6 A  275  LYS VAL LYS ALA HIS SER GLN THR HIS ARG VAL ASP LEU
SEQRES   7 A  275  GLY THR LEU ARG GLY TYR TYR ASN GLN SER GLU ALA GLY
SEQRES   8 A  275  SER HIS THR VAL GLN ARG MET TYR GLY CYS ASP VAL GLY
SEQRES   9 A  275  SER ASP TRP ARG PHE LEU ARG GLY TYR HIS GLN TYR ALA
SEQRES  10 A  275  TYR ASP GLY LYS ASP TYR ILE ALA LEU LYS GLU ASP LEU
SEQRES  11 A  275  ARG SER TRP THR ALA ALA ASP MET ALA ALA GLN THR THR
SEQRES  12 A  275  LYS HIS LYS TRP GLU ALA ALA HIS VAL ALA GLU GLN LEU
SEQRES  13 A  275  ARG ALA TYR LEU GLU GLY THR CYS VAL GLU TRP LEU ARG
SEQRES  14 A  275  ARG TYR LEU GLU ASN GLY LYS GLU THR LEU GLN ARG THR
SEQRES  15 A  275  ASP ALA PRO LYS THR HIS MET THR HIS HIS ALA VAL SER
SEQRES  16 A  275  ASP HIS GLU ALA THR LEU ARG CYS TRP ALA LEU SER PHE
SEQRES  17 A  275  TYR PRO ALA GLU ILE THR LEU THR TRP GLN ARG ASP GLY
SEQRES  18 A  275  GLU ASP GLN THR GLN ASP THR GLU LEU VAL GLU THR ARG
SEQRES  19 A  275  PRO ALA GLY ASP GLY THR PHE GLN LYS TRP ALA ALA VAL
SEQRES  20 A  275  VAL VAL PRO SER GLY GLN GLU GLN ARG TYR THR CYS HIS
SEQRES  21 A  275  VAL GLN HIS GLU GLY LEU PRO LYS PRO LEU THR LEU ARG
SEQRES  22 A  275  TRP GLU
SEQRES   1 B  100  MET ILE GLN ARG THR PRO LYS ILE GLN VAL TYR SER ARG
SEQRES   2 B  100  HIS PRO ALA GLU ASN GLY LYS SER ASN PHE LEU ASN CYS
SEQRES   3 B  100  TYR VAL SER GLY PHE HIS PRO SER ASP ILE GLU VAL ASP
SEQRES   4 B  100  LEU LEU LYS ASN GLY GLU ARG ILE GLU LYS VAL GLU HIS
SEQRES   5 B  100  SER ASP LEU SER PHE SER LYS ASP TRP SER PHE TYR LEU
SEQRES   6 B  100  LEU TYR CYS THR GLU PHE THR PRO THR GLU LYS ASP GLU
SEQRES   7 B  100  TYR ALA CYS ARG VAL ASN HIS VAL THR LEU SER GLN PRO
SEQRES   8 B  100  CYS ILE VAL LYS TRP ASP ARG ASP MET
SEQRES   1 C    9  LEU LEU PHE GLY TYR PRO VAL TYR VAL
SEQRES   1 D  204  LYS GLU VAL GLU GLN ASN SER GLY PRO LEU SER VAL PRO
SEQRES   2 D  204  GLU GLY ALA ILE ALA SER LEU ASN CYS THR TYR SER ASP
SEQRES   3 D  204  ARG GLY SER GLN SER PHE PHE TRP TYR ARG GLN TYR SER
SEQRES   4 D  204  GLY LYS SER PRO GLU LEU ILE MET SER ILE TYR SER ASN
SEQRES   5 D  204  GLY ASP LYS GLU ASP GLY ARG PHE THR ALA GLN LEU ASN
SEQRES   6 D  204  LYS ALA SER GLN TYR VAL SER LEU LEU ILE ARG ASP SER
SEQRES   7 D  204  GLN PRO SER ASP SER ALA THR TYR LEU CYS ALA VAL THR
SEQRES   8 D  204  THR ASP SER TRP GLY LYS LEU GLN PHE GLY ALA GLY THR
SEQRES   9 D  204  GLN VAL VAL VAL THR PRO ASP ILE GLN ASN PRO ASP PRO
SEQRES  10 D  204  ALA VAL TYR GLN LEU ARG ASP SER LYS SER SER ASP LYS
SEQRES  11 D  204  SER VAL CYS LEU PHE THR ASP PHE ASP SER GLN THR ASN
SEQRES  12 D  204  VAL SER GLN SER LYS ASP SER ASP VAL TYR ILE THR ASP
SEQRES  13 D  204  LYS THR VAL LEU ASP MET ARG SER MET ASP PHE LYS SER
SEQRES  14 D  204  ASN SER ALA VAL ALA TRP SER ASN LYS SER ASP PHE ALA
SEQRES  15 D  204  CYS ALA ASN ALA PHE ASN ASN SER ILE ILE PRO GLU ASP
SEQRES  16 D  204  THR PHE PHE PRO SER PRO GLU SER SER
SEQRES   1 E  245  ASN ALA GLY VAL THR GLN THR PRO LYS PHE GLN VAL LEU
SEQRES   2 E  245  LYS THR GLY GLN SER MET THR LEU GLN CYS ALA GLN ASP
SEQRES   3 E  245  MET ASN HIS GLU TYR MET SER TRP TYR ARG GLN ASP PRO
SEQRES   4 E  245  GLY MET GLY LEU ARG LEU ILE HIS TYR SER VAL GLY ALA
SEQRES   5 E  245  GLY ILE THR ASP GLN GLY GLU VAL PRO ASN GLY TYR ASN
SEQRES   6 E  245  VAL SER ARG SER THR THR GLU ASP PHE PRO LEU ARG LEU
SEQRES   7 E  245  LEU SER ALA ALA PRO SER GLN THR SER VAL TYR PHE CYS
SEQRES   8 E  245  ALA SER ARG PRO GLY LEU ALA GLY GLY ARG PRO GLU GLN
SEQRES   9 E  245  TYR PHE GLY PRO GLY THR ARG LEU THR VAL THR GLU ASP
SEQRES  10 E  245  LEU LYS ASN VAL PHE PRO PRO GLU VAL ALA VAL PHE GLU
SEQRES  11 E  245  PRO SER GLU ALA GLU ILE SER HIS THR GLN LYS ALA THR
SEQRES  12 E  245  LEU VAL CYS LEU ALA THR GLY PHE TYR PRO ASP HIS VAL
SEQRES  13 E  245  GLU LEU SER TRP TRP VAL ASN GLY LYS GLU VAL HIS SER
SEQRES  14 E  245  GLY VAL SER THR ASP PRO GLN PRO LEU LYS GLU GLN PRO
SEQRES  15 E  245  ALA LEU ASN ASP SER ARG TYR ALA LEU SER SER ARG LEU
SEQRES  16 E  245  ARG VAL SER ALA THR PHE TRP GLN ASN PRO ARG ASN HIS
SEQRES  17 E  245  PHE ARG CYS GLN VAL GLN PHE TYR GLY LEU SER GLU ASN
SEQRES  18 E  245  ASP GLU TRP THR GLN ASP ARG ALA LYS PRO VAL THR GLN
SEQRES  19 E  245  ILE VAL SER ALA GLU ALA TRP GLY ARG ALA ASP
HET    EMC  1   2       3
HET    EMC  2   3       3
HETNAM     EMC ETHYL MERCURY ION
FORMUL   6  EMC    2(C2 H5 HG1 1+)
FORMUL   7  HOH   *37(H2 O1)
HELIX    1   1 PRO A   50  GLU A   55  5                                   6
HELIX    2   2 PRO A   57  TYR A   84  1                                  28
HELIX    3   3 MET A 1050  ALA A 1061  1                                  12
HELIX    4   4 VAL A 1063  GLU A 1072  1                                  10
HELIX    5   5 THR A 1073  ASN A 1084  1                                  12
HELIX    6   6 LYS A 1086  LEU A 1089  1                                   4
HELIX    7   7 GLN A 2045C ASP A 2077  5                                   4
HELIX    8   8 GLN A 2098  ARG A 2101  5                                   4
HELIX    9   9 PRO D   96  ASP D   98  5                                   3
HELIX   10  10 PRO E   96  GLN E   98  5                                   3
HELIX   11  11 GLY E  109  ALA E  111  5                                   3
HELIX   12  12 ALA E 1093  TRP E 1096  1                                   4
SHEET    1   A 7 GLN A  32  ASP A  37  0
SHEET    2   A 7 ARG A  21  TYR A  27 -1  N  GLY A  26   O  PHE A  33
SHEET    3   A 7 HIS A   3  VAL A  12 -1  N  VAL A  12   O  ARG A  21
SHEET    4   A 7 THR A1004  VAL A1013 -1  N  VAL A1013   O  HIS A   3
SHEET    5   A 7 PHE A1019  TYR A1028 -1  N  ALA A1027   O  GLN A1006
SHEET    6   A 7 LYS A1031  LEU A1036 -1  N  ILE A1034   O  TYR A1026
SHEET    7   A 7 TRP A1045  ALA A1047 -1  N  THR A1046   O  ALA A1035
SHEET    1   B 3 LYS A2085  VAL A2091  0
SHEET    2   B 3 GLU A2018  ALA A2025 -1  N  ALA A2025   O  LYS A2085
SHEET    3   B 3 HIS A2005  SER A2012 -1  N  SER A2012   O  GLU A2018
SHEET    1   C 3 THR A2038  GLN A2042  0
SHEET    2   C 3 THR A2103  GLN A2107 -1  N  GLN A2107   O  THR A2038
SHEET    3   C 3 LEU A2117  ARG A2120 -1  N  LEU A2119   O  CYS A2104
SHEET    1   D 3 LYS B1003  SER B1008  0
SHEET    2   D 3 SER B1018  PHE B1028 -1  N  SER B1026   O  LYS B1003
SHEET    3   D 3 PHE B1085B THR B1092 -1  N  PHE B1091   O  ASN B1019
SHEET    1   E 3 GLU B1038  LYS B1043  0
SHEET    2   E 3 TYR B1102  ASN B1107 -1  N  ASN B1107   O  GLU B1038
SHEET    3   E 3 CYS B1117  LYS B1120 -1  N  VAL B1119   O  CYS B1104
SHEET    1   F 4 VAL D   4  GLN D   6  0
SHEET    2   F 4 ALA D  19  TYR D  25 -1  N  THR D  24   O  GLU D   5
SHEET    3   F 4 TYR D  86  ILE D  91 -1  N  ILE D  91   O  ALA D  19
SHEET    4   F 4 PHE D  76  ASN D  81 -1  N  ASN D  81   O  TYR D  86
SHEET    1   G 5 LEU D  11  PRO D  14  0
SHEET    2   G 5 THR D 122  THR D 127  1  N  VAL D 125   O  LEU D  11
SHEET    3   G 5 ALA D 100  THR D 107 -1  N  TYR D 102   O  THR D 122
SHEET    4   G 5 SER D  38  GLN D  44 -1  N  GLN D  44   O  THR D 101
SHEET    5   G 5 GLU D  51  ILE D  56 -1  N  ILE D  56   O  PHE D  39
SHEET    1   H 2 VAL E   4  THR E   7  0
SHEET    2   H 2 GLN E  22  GLN E  25 -1  N  ALA E  24   O  THR E   5
SHEET    1   I 5 PHE E  10  LYS E  14  0
SHEET    2   I 5 THR E 122  THR E 127  1  N  ARG E 123   O  GLN E  11
SHEET    3   I 5 SER E 100  ARG E 107 -1  N  TYR E 102   O  THR E 122
SHEET    4   I 5 TYR E  38  ASP E  45 -1  N  GLN E  44   O  VAL E 101
SHEET    5   I 5 GLY E  49  SER E  56 -1  N  SER E  56   O  MET E  39
SHEET    1   J 3 MET E  19  LEU E  21  0
SHEET    2   J 3 LEU E  89  LEU E  91 -1  N  LEU E  91   O  MET E  19
SHEET    3   J 3 TYR E  76  VAL E  78 -1  N  ASN E  77   O  ARG E  90
SHEET    1   K 3 VAL E1022  THR E1026  0
SHEET    2   K 3 ALA E1085A LEU E1089 -1  N  SER E1087   O  CYS E1023
SHEET    3   K 3 VAL E1078  THR E1080 -1  N  SER E1079   O  ARG E1088
SHEET    1   L 4 LYS E1045A VAL E1045C 0
SHEET    2   L 4 VAL E1037  VAL E1043 -1  N  VAL E1043   O  LYS E1045A
SHEET    3   L 4 HIS E1101  PHE E1108 -1  N  GLN E1107   O  GLU E1038
SHEET    4   L 4 GLN E1115  TRP E1122 -1  N  ALA E1121   O  PHE E1102
LINK         SG  CYS B  67                 HG  EMC B 100
LINK         SG  CYS B  91                 HG  EMC B 101
CISPEP   1 TYR A 2029    PRO A 2030          0        -0.41
CISPEP   2 HIS B 1029    PRO B 1030          0        -1.78
CISPEP   3 THR E    7    PRO E    8          0         0.74
CISPEP   4 TYR E 1029    PRO E 1030          0        -1.68
CRYST1  229.300   49.500   96.000  90.00  89.60  90.00 C 1 2 1       4
ORIGX1      1.000000  0.000000  0.000000        0.00000
ORIGX2      0.000000  1.000000  0.000000        0.00000
ORIGX3      0.000000  0.000000  1.000000        0.00000
SCALE1      0.004361  0.000000 -0.000030        0.00000
SCALE2      0.000000  0.020202  0.000000        0.00000
SCALE3      0.000000  0.000000  0.010417        0.00000
ATOM      1  N   GLY A   1      85.564  -4.761  25.104  1.00 67.69           N
ATOM      2  CA  GLY A   1      85.170  -3.333  24.892  1.00 66.29           C
ATOM      3  C   GLY A   1      85.179  -2.949  23.426  1.00 61.56           C
ATOM      4  O   GLY A   1      85.802  -1.961  23.040  1.00 60.06           O
ATOM      5  N   SER A   2      84.482  -3.738  22.616  1.00 56.15           N
ATOM      6  CA  SER A   2      84.397  -3.509  21.179  1.00 48.85           C
ATOM      7  C   SER A   2      83.501  -2.310  20.849  1.00 44.01           C
ATOM      8  O   SER A   2      82.760  -1.827  21.703  1.00 44.66           O
ATOM      9  CB  SER A   2      83.860  -4.773  20.507  1.00 45.46           C
ATOM     10  OG  SER A   2      84.540  -5.918  21.000  1.00 47.65           O
ATOM     11  N   HIS A   3      83.637  -1.782  19.636  1.00 34.75           N
ATOM     12  CA  HIS A   3      82.826  -0.650  19.176  1.00 30.98           C
ATOM     13  C   HIS A   3      82.531  -0.852  17.699  1.00 28.76           C
ATOM     14  O   HIS A   3      83.043  -1.801  17.097  1.00 33.28           O
ATOM     15  CB  HIS A   3      83.560   0.678  19.386  1.00 31.92           C
ATOM     16  CG  HIS A   3      83.888   0.970  20.817  1.00 31.60           C
ATOM     17  ND1 HIS A   3      83.128   1.804  21.604  1.00 32.24           N
ATOM     18  CD2 HIS A   3      84.892   0.518  21.609  1.00 33.94           C
ATOM     19  CE1 HIS A   3      83.640   1.853  22.821  1.00 30.53           C
ATOM     20  NE2 HIS A   3      84.714   1.079  22.849  1.00 34.02           N
ATOM     21  N   SER A   4      81.744   0.045  17.107  1.00 25.67           N
ATOM     22  CA  SER A   4      81.400  -0.085  15.698  1.00 21.84           C
ATOM     23  C   SER A   4      80.787   1.171  15.142  1.00 22.02           C
ATOM     24  O   SER A   4      80.148   1.910  15.866  1.00 17.37           O
ATOM     25  CB  SER A   4      80.384  -1.214  15.519  1.00 24.16           C
ATOM     26  OG  SER A   4      79.070  -0.736  15.716  1.00 34.10           O
ATOM     27  N   MET A   5      80.981   1.435  13.855  1.00 19.64           N
ATOM     28  CA  MET A   5      80.343   2.594  13.257  1.00 17.86           C
ATOM     29  C   MET A   5      79.512   2.056  12.107  1.00 20.27           C
ATOM     30  O   MET A   5      79.964   1.166  11.380  1.00 20.81           O
ATOM     31  CB  MET A   5      81.353   3.593  12.732  1.00 25.86           C
ATOM     32  CG  MET A   5      80.699   4.734  11.980  1.00 27.77           C
ATOM     33  SD  MET A   5      81.824   6.082  11.753  1.00 32.69           S
ATOM     34  CE  MET A   5      82.992   5.335  10.638  1.00 37.96           C
ATOM     35  N   ARG A   6      78.289   2.563  11.963  1.00 19.24           N
ATOM     36  CA  ARG A   6      77.394   2.114  10.907  1.00 15.40           C
ATOM     37  C   ARG A   6      76.604   3.253  10.317  1.00 20.14           C
ATOM     38  O   ARG A   6      76.228   4.190  11.024  1.00 19.90           O
ATOM     39  CB  ARG A   6      76.343   1.146  11.446  1.00 15.18           C
ATOM     40  CG  ARG A   6      76.820   0.013  12.283  1.00 18.52           C
ATOM     41  CD  ARG A   6      76.596  -1.268  11.551  1.00 26.30           C
ATOM     42  NE  ARG A   6      77.876  -1.878  11.243  1.00 36.20           N
ATOM     43  CZ  ARG A   6      78.525  -2.677  12.074  1.00 47.34           C
ATOM     44  NH1 ARG A   6      78.005  -2.975  13.259  1.00 60.82           N
ATOM     45  NH2 ARG A   6      79.730  -3.110  11.754  1.00 46.86           N
ATOM     46  N   TYR A   7      76.303   3.128   9.027  1.00 21.15           N
ATOM     47  CA  TYR A   7      75.473   4.092   8.322  1.00 17.14           C
ATOM     48  C   TYR A   7      74.350   3.276   7.690  1.00 18.28           C
ATOM     49  O   TYR A   7      74.601   2.172   7.175  1.00 23.21           O
ATOM     50  CB  TYR A   7      76.264   4.855   7.252  1.00 14.22           C
ATOM     51  CG  TYR A   7      77.110   5.986   7.792  1.00 12.58           C
ATOM     52  CD1 TYR A   7      76.573   7.262   7.988  1.00 14.65           C
ATOM     53  CD2 TYR A   7      78.450   5.778   8.114  1.00 18.03           C
ATOM     54  CE1 TYR A   7      77.361   8.304   8.495  1.00 10.18           C
ATOM     55  CE2 TYR A   7      79.239   6.800   8.612  1.00 14.60           C
ATOM     56  CZ  TYR A   7      78.701   8.061   8.806  1.00 18.98           C
ATOM     57  OH  TYR A   7      79.526   9.053   9.308  1.00 18.55           O
ATOM     58  N   PHE A   8      73.122   3.783   7.800  1.00 12.38           N
ATOM     59  CA  PHE A   8      71.943   3.129   7.257  1.00 14.86           C
ATOM     60  C   PHE A   8      71.316   4.107   6.274  1.00 19.07           C
ATOM     61  O   PHE A   8      71.231   5.297   6.576  1.00 24.70           O
ATOM     62  CB  PHE A   8      70.946   2.832   8.381  1.00 22.85           C
ATOM     63  CG  PHE A   8      71.504   1.956   9.471  1.00 15.26           C
ATOM     64  CD1 PHE A   8      72.219   2.508  10.532  1.00 14.84           C
ATOM     65  CD2 PHE A   8      71.339   0.577   9.419  1.00 16.04           C
ATOM     66  CE1 PHE A   8      72.775   1.698  11.513  1.00 12.74           C
ATOM     67  CE2 PHE A   8      71.888  -0.244  10.392  1.00  9.97           C
..............................................................................
TER    5680      ASP E2001
HETATM 5681  O   HOH     1      51.923  15.363  15.644  1.00 20.23           O
HETATM 5682  O   HOH     2      59.138  -2.265  -0.480  1.00 13.92           O
HETATM 5683  O   HOH     3      56.727 -11.401   3.298  1.00 22.48           O
HETATM 5684  O   HOH     4      61.803  -0.255  -7.679  1.00 49.05           O
HETATM 5685  O   HOH     5     107.504  24.498 -28.709  1.00 46.98           O
HETATM 5686  O   HOH     6      73.531  22.885 -14.952  1.00 21.92           O
HETATM 5687  O   HOH     7      64.065   4.928  14.323  1.00  9.12           O
HETATM 5688  O   HOH     8      78.333  11.356 -11.531  1.00 19.64           O
HETATM 5689  O   HOH     9      51.004   1.755   5.219  1.00 60.87           O
HETATM 5690  O   HOH    10      54.868  11.499 -10.257  1.00 46.38           O
HETATM 5691  O   HOH    11      90.901  35.660 -18.096  1.00 33.35           O
HETATM 5692  O   HOH    12      43.183   7.204  24.940  1.00 31.06           O
HETATM 5693  O   HOH    13      77.938   1.439  -4.760  1.00 21.37           O
HETATM 5694  O   HOH    14     108.869  21.911 -30.049  1.00 27.99           O
HETATM 5695  O   HOH    15      56.061   9.665  36.547  1.00 23.19           O
HETATM 5696  O   HOH    16      59.657   8.317   8.969  1.00 33.35           O
HETATM 5697  O   HOH    17      93.929  -5.069   0.403  1.00 48.58           O
HETATM 5698  O   HOH    18      44.816  16.949  15.540  1.00 44.78           O
HETATM 5699  O   HOH    19     106.776   6.196 -16.197  1.00 41.45           O
HETATM 5700  O   HOH    20      79.148  11.572   8.841  1.00 20.50           O
HETATM 5701  O   HOH    21     100.565  16.907 -24.523  1.00 28.33           O
HETATM 5702  O   HOH    22     103.993  14.956 -19.267  1.00 20.09           O
HETATM 5703  O   HOH    23      55.914  13.804  14.944  1.00 22.25           O
HETATM 5704  O   HOH    24      46.447   4.582  29.936  1.00 19.69           O
HETATM 5705  O   HOH    25      56.724  -0.881  -0.569  1.00 24.47           O
HETATM 5706  O   HOH    26      77.767  17.429 -24.413  1.00 41.97           O
HETATM 5707  O   HOH    27      66.754   8.942  -3.649  1.00 17.04           O
HETATM 5708  O   HOH    28      61.162  -7.500  -5.725  1.00 25.24           O
HETATM 5709  O   HOH    29      74.260   1.651  -5.347  1.00 31.09           O
HETATM 5710  O   HOH    30      83.454  18.762 -27.321  1.00 46.11           O
HETATM 5711  O   HOH    31      47.536  17.935  21.631  1.00 28.22           O
HETATM 5712  O   HOH    32      63.404  13.197 -11.892  1.00 31.94           O
HETATM 5713  O   HOH    33      52.208   9.264  12.276  1.00 23.21           O
HETATM 5714  O   HOH    34      62.688  -7.466   5.887  1.00 34.67           O
HETATM 5715  O   HOH    35      83.770  14.966  16.910  1.00 37.10           O
HETATM 5716  O   HOH    36      69.312  -6.130  23.486  1.00 39.61           O
HETATM 5717  O   HOH    37      43.462  16.541  19.252  1.00 36.56           O
CONECT  819  818 1335
CONECT 1335  819 1334
CONECT 1659 1658 2109
CONECT 2109 1659 2108
CONECT 2450 2449 2907
CONECT 2907 2450 2906
CONECT 3069 3070
CONECT 3070 3069 3071
CONECT 3071 3070
CONECT 3072 3073
CONECT 3073 3072 3074
CONECT 3074 3073
CONECT 3307 3306 3839
CONECT 3839 3307 3838
CONECT 4197 4196 4732
CONECT 4732 4197 4731
CONECT 5041 5040 5492
CONECT 5492 5041 5491
MASTER      216    0    2   12   45    0    0    6 5712    5   18   66
END

4. STRUCTURE OF A RENUMBERED FILE (INN)

A sample IMGT/2Dstructure-DB flat file (INN 7637) is shown below:

REMARK 410
REMARK 410 IMGT/2Dstructure-DB annotations
REMARK 410 (http://www.imgt.org)
REMARK 410
REMARK 410 INN number
REMARK 410 7637
REMARK 410 Common name
REMARK 410 4D5-humanized variant 8, Herceptin
REMARK 410 INN name
REMARK 410 trastuzumab
REMARK 410 IMGT receptor type
REMARK 410 IG
REMARK 410 IMGT receptor description
REMARK 410 IG-GAMMA-1_KAPPA
REMARK 410 Species
REMARK 410 Humanized
REMARK 410 Chain ID
REMARK 410 7637_H,7637_L
REMARK 410
REMARK 410
REMARK 410 Chain ID                7637_H (7637H)
REMARK 410 IMGT chain description  H-GAMMA-1
REMARK 410 Chain amino acid sequence
REMARK 410 [                                            V-REGION
REMARK 410 EVQLVESGGGLVQPGGSLRLSCAASGFNIKDTYIHWVRQAPGKGLEWVARIYPTNGYTRYADSVKG
REMARK 410                                ]N-AND[   J-REGION    ][
REMARK 410 RFTISADTSKNTAYLQMNSLRAEDTAVYYCSRWGGDGFYAMDYWGQGTLVTVSSASTKGPSVFPLA
REMARK 410                                    CH1
REMARK 410 PSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGT
REMARK 410                    ][HINGE-REGION ][
REMARK 410 QTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTC
REMARK 410                       CH2
REMARK 410 VVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKA
REMARK 410             ][                                                   C
REMARK 410 LPAPIEKTISKAKGQPREPQVYTLPPSREEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKT
REMARK 410 H3                                                   ]
REMARK 410 TPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK
REMARK 410 V-DOMAIN      IMGT domain description  VH
REMARK 410 V-DOMAIN      IMGT gene and allele     IGHV3-66*01, IGHV3-66*02,
REMARK 410 V-DOMAIN      IMGT gene and allele     IGHV3-66*04
REMARK 410 V-DOMAIN      IMGT gene and allele     IGHJ6*01, IGHJ6*02
REMARK 410 V-DOMAIN      CDR-IMGT length          [8.8.13]
REMARK 410 V-DOMAIN                                [   CDR1   ]
REMARK 410 V-DOMAIN      EVQLVESGG.GLVQPGGSLRLSCAASGFNI....KDTYIHWVRQAPGKGLEW
REMARK 410 V-DOMAIN         [  CDR2  ]
REMARK 410 V-DOMAIN      VARIYPT..NGYTRYADSVK.GRFTISADTSKNTAYLQMNSLRAEDTAVYYC
REMARK 410 V-DOMAIN      [   CDR3    ]
REMARK 410 V-DOMAIN      SRWGGDGFYAMDYWGQGTLVTVSS
REMARK 410 C-DOMAIN      IMGT domain description  CH1
REMARK 410 C-DOMAIN      IMGT gene and allele     IGHG1*01, IGHG1*02,
REMARK 410 C-DOMAIN      IMGT gene and allele     IGHG1*03
REMARK 410 C-DOMAIN      ....ASTKGPSVFPLAPSSKSTS...GGTAALGCLVKDYFP..EPVTVSWNS
REMARK 410 C-DOMAIN      GALTS....GVHTFPAVLQSS......GLYSLSSVVTVPSSSL...GTQTYI
REMARK 410 C-DOMAIN      CNVNHKP..SNTKVDKKV
REMARK 410 C-DOMAIN      IMGT domain description  CH2
REMARK 410 C-DOMAIN      IMGT gene and allele     IGHG1*01, IGHG1*02,
REMARK 410 C-DOMAIN      IMGT gene and allele     IGHG1*03
REMARK 410 C-DOMAIN      ..APELLGGPSVFLFPPKPKDTLMI.SRTPEVTCVVVDVSHEDPEVKFNWYV
REMARK 410 C-DOMAIN      DGVEVH...NAKTKPREEQYN......STYRVVSVLTVLHQDW..LNGKEYK
REMARK 410 C-DOMAIN      CKVSNKA..LPAPIEKTISKAK
REMARK 410 C-DOMAIN      IMGT domain description  CH3
REMARK 410 C-DOMAIN      IMGT gene and allele     IGHG1*01, IGHG1*02,
REMARK 410 C-DOMAIN      IMGT gene and allele     IGHG1*03
REMARK 410 C-DOMAIN      ....GQPREPQVYTLPPSREEMT...KNQVSLTCLVKGFYP..SDIAVEWES
REMARK 410 C-DOMAIN      NGQPEN...NYKTTPPVLDSD......GSFFLYSKLTVDKSRW..QQGNVFS
REMARK 410 C-DOMAIN      CSVMHEA.LHNHYTQKSLSLSP...GK
REMARK 410
REMARK 410 Chain ID                7637_L (7637L)
REMARK 410 IMGT chain description  L-KAPPA
REMARK 410 Chain amino acid sequence
REMARK 410 [                                          V-REGION
REMARK 410 DIQMTQSPSSLSASVGDRVTITCRASQDVNTAVAWYQQKPGKAPKLLIYSASFLYSGVPSRFSGSR
REMARK 410                             ] [J-REGION ][
REMARK 410 SGTDFTLTISSLQPEDFATYYCQQHYTTPPTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASV
REMARK 410                         C-REGION
REMARK 410 VCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTH
REMARK 410                ]
REMARK 410 QGLSSPVTKSFNRGEC
REMARK 410 V-DOMAIN      IMGT domain description  V-KAPPA
REMARK 410 V-DOMAIN      IMGT gene and allele     IGKV1-39*01, IGKV1D-39*01
REMARK 410 V-DOMAIN      IMGT gene and allele     IGKJ1*01
REMARK 410 V-DOMAIN      CDR-IMGT length          [6.3.9]
REMARK 410 V-DOMAIN                                [   CDR1   ]
REMARK 410 V-DOMAIN      DIQMTQSPSSLSASVGDRVTITCRASQDV......NTAVAWYQQKPGKAPKL
REMARK 410 V-DOMAIN         [  CDR2  ]
REMARK 410 V-DOMAIN      LIYSA.......SFLYSGVP.SRFSGSR..SGTDFTLTISSLQPEDFATYYC
REMARK 410 V-DOMAIN      [   CDR3    ]
REMARK 410 V-DOMAIN      QQHYT....TPPTFGQGTKVEIK
REMARK 410 C-DOMAIN      IMGT domain description  C-KAPPA
REMARK 410 C-DOMAIN      IMGT gene and allele     IGKC*01
REMARK 410 C-DOMAIN      ....RTVAAPSVFIFPPSDEQLK...SGTASVVCLLNNFYP..REAKVQWKV
REMARK 410 C-DOMAIN      DNALQSG..NSQESVTEQDSKD.....STYSLSSTLTLSKADY..EKHKVYA
REMARK 410 C-DOMAIN      CEVTHQG..LSSPVTKSFNRGEC
REMARK 410
REMARK 410 English definition
REMARK 410 immunoglobulin G1 (human-mouse monoclonal rhuMab HER2 γ1-chain anti-human p185c-erbB2 receptor), disulfide with human-mouee monoclonal rhuMab HER2 light chain, dimer immunomodulator
REMARK 410
REMARK 410 French definition
REMARK 410 immunoglobuline G1 (chaîne γ1 de l'anticorps monoclonal de souris humanisé rhuMab HER2 dirigé contre Ie récepteur humain p185c-erbB2), dimère du disulfure avec la chaîne légere de l'anticorps monoclonal de souris humanisé rhuMab HER2 immunomodulateur
REMARK 410
REMARK 410 Spanish definition
REMARK 410 inmunoglobulina G1 (cadena γ1 del anticuerpo monoclonal humanizado de ratón rhuMab HER2 dirigido contra el receptor humano p185c-erbB2), dímero del disulfuro con la cadena ligera del anticuerpo monoclonal humanizado de ratón rhuMab HER2 inmunomodulador
REMARK 410
REMARK 410 Proposed list
REMARK 410 L78 (1997)
REMARK 410
REMARK 410 Recommended list
REMARK 410 R40 (1998)
REMARK 410
REMARK 410 Cas number
REMARK 410 180288-69-1_H 180288-69-1_L
REMARK 410
REMARK 410 Disulfide bridges
REMARK 410
REMARK 410 Associated PDB
REMARK 410 1n8z
REMARK 410

5. STRUCTURE OF A RENUMBERED FILE (Kabat)

A sample IMGT/2Dstructure-DB flat file (KAB p00002) is shown below:

REMARK 410
REMARK 410 IMGT/2Dstructure-DB annotations
REMARK 410 (http://www.imgt.org)
REMARK 410
REMARK 410 Origin
REMARK 410 Kabat
REMARK 410 Common name
REMARK 410 KAB
REMARK 410 IMGT receptor type
REMARK 410 IG
REMARK 410 IMGT receptor description
REMARK 410 (V-KAPPA)
REMARK 410 Species
REMARK 410 Homo sapiens (Human)
REMARK 410 Chain ID
REMARK 410 p00002_L
REMARK 410 Common name
REMARK 410 KAB
REMARK 410 IMGT receptor type
REMARK 410 IG
REMARK 410 IMGT receptor description
REMARK 410 (VH)
REMARK 410 Species
REMARK 410 Homo sapiens (Human)
REMARK 410 Chain ID
REMARK 410 p00002_H
REMARK 410
REMARK 410 Chain ID                p00002_L (P00002L)
REMARK 410 IMGT chain description  V-KAPPA
REMARK 410 Chain amino acid sequence
REMARK 410 [                                           V-REGION
REMARK 410 DIVLTQSPGTLSLSPGERATLSCRASQSLSSTYLAWYQQKPGQAPRLLIYGASSRATGVPDRFSGS
REMARK 410                              ][ J-REGION ]
REMARK 410 GSGTDFTLTISRLEPEDFAVYYCQQYGSSPFTFGGGTKVEIKR
REMARK 410 V-DOMAIN      IMGT domain description  V-KAPPA
REMARK 410 V-DOMAIN      IMGT gene and allele     IGKV3-20*01
REMARK 410 V-DOMAIN      IMGT gene and allele     IGKJ4*01, IGKJ4*02
REMARK 410 V-DOMAIN      CDR-IMGT length          [7.3.9]
REMARK 410 V-DOMAIN                                [   CDR1   ]
REMARK 410 V-DOMAIN      DIVLTQSPGTLSLSPGERATLSCRASQSLS.....STYLAWYQQKPGQAPRL
REMARK 410 V-DOMAIN         [  CDR2  ]
REMARK 410 V-DOMAIN      LIYGA.......SSRATGVP.DRFSGSG..SGTDFTLTISRLEPEDFAVYYC
REMARK 410 V-DOMAIN      [   CDR3    ]
REMARK 410 V-DOMAIN      QQYGS....SPFTFGGGTKVEIK
REMARK 410
REMARK 410 Chain ID                p00002_H (P00002H)
REMARK 410 IMGT chain description  VH
REMARK 410 Chain amino acid sequence
REMARK 410 [                                            V-REGION
REMARK 410 QVHLVQSGAEVKKPGSSVKVSCKASGGTFSSYAISWVRQAPGQGLEWMGGIIPIFGQANYAQKFQG
REMARK 410                                ]N-AND-D-R[  J-REGION  ]
REMARK 410 RVTITADESTNTAYMELRSLRSDDTAMYYCAKEGYGDYGRPFDFWGQGTLVTVSS
REMARK 410 V-DOMAIN      IMGT domain description  VH
REMARK 410 V-DOMAIN      IMGT gene and allele     IGHV1-69*01, IGHV1-69*12,
REMARK 410 V-DOMAIN      IMGT gene and allele     IGHV1-69*13
REMARK 410 V-DOMAIN      IMGT gene and allele     IGHJ4*01, IGHJ4*02,
REMARK 410 V-DOMAIN      IMGT gene and allele     IGHJ4*03
REMARK 410 V-DOMAIN      CDR-IMGT length          [8.8.14]
REMARK 410 V-DOMAIN                                [   CDR1   ]
REMARK 410 V-DOMAIN      QVHLVQSGA.EVKKPGSSVKVSCKASGGTF....SSYAISWVRQAPGQGLEW
REMARK 410 V-DOMAIN         [  CDR2  ]
REMARK 410 V-DOMAIN      MGGIIPI..FGQANYAQKFQ.GRVTITADESTNTAYMELRSLRSDDTAMYYC
REMARK 410 V-DOMAIN      [    CDR3    ]
REMARK 410 V-DOMAIN      AKEGYGDYGRPFDFWGQGTLVTVSS
REMARK 410


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Created : January 2010


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