PDB entry 4py2

View 4py2 on RCSB PDB site
Description: Crystal structure of methionyl-tRNA synthetase MetRS from Brucella melitensis in complex with inhibitor 1-{3-[(3,5-DICHLOROBENZYL)AMINO]PROPYL}-3-THIOPHEN-3-YLUREA
Class: ligase/ligase inhibitor
Keywords: Structural Genomics, NIAID, National Institute of Allergy and Infectious Diseases, Seattle Structural Genomics Center for Infectious Disease, SSGCID, ligase, Methionyl-tRNA synthetase, ligase-ligase inhibitor complex
Deposited on 2014-03-25, released 2015-04-15
The last revision prior to the SCOPe 2.07 freeze date was dated 2017-11-22, with a file datestamp of 2017-11-17.
Experiment type: XRAY
Resolution: 2.15 Å
R-factor: N/A
AEROSPACI score: 0.28 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Methionine--tRNA ligase
    Species: Brucella melitensis [TaxId:359391]
    Gene: metG, BAB1_1014
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d4py2a1, d4py2a2
  • Chain 'B':
    Compound: Methionine--tRNA ligase
    Species: Brucella melitensis [TaxId:359391]
    Gene: metG, BAB1_1014
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d4py2b1, d4py2b2
  • Chain 'C':
    Compound: Methionine--tRNA ligase
    Species: Brucella melitensis [TaxId:359391]
    Gene: metG, BAB1_1014
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d4py2c1, d4py2c2
  • Heterogens: 43E, EDO, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4py2A (A:)
    mahhhhhhmgtleaqtqgpgsmsrekyyittaiaypngkphighayeliatdamarfqrl
    ngmdvyfltgtdehgikmlqsarkegitprdladrntsafrrmaevlnssnddyirtsee
    rhykasqaiwqamvangdiykggyagwysvrdeayygeeetevradgvrygpqgtpvewv
    eeesyffrlsayqdklldlyennpgfimpaerrneivsfvksglkdlsisrttfdwgipv
    pgdekhvmyvwvdaltnyitalgypdttderwaywpanahiigkdisrfhavywpaflms
    aqlplpkrvfahgflfnrgekmsksvgnvidpfelverygldqlryflmrevpfgqdgsy
    sheaivnrtnadlandlgnlaqrslsmiakncegkvpqpgafseadkaildqadaaleta
    rkamddqalhlalgaifavvaeanryfagqepwalrktdparmgtvlyvtaevlrrvgim
    vqpfipqsaeklldilavpadkrqfadvlasplaggtdlpapqpvfpryveadeqn
    

    Sequence, based on observed residues (ATOM records): (download)
    >4py2A (A:)
    rekyyittaiaypngkphighayeliatdamarfqrlngmdvyfltgtdehgikmlqsar
    kegitprdladrntsafrrmaevlnssnddyirtseerhykasqaiwqamvangdiykgg
    yagwysvrdeayygeeetevradgvrygpqgtpvewveeesyffrlsayqdklldlyenn
    pgfimpaerrneivsfvksglkdlsisrttfdwgipvpgdekhvmyvwvdaltnyitalg
    ypdttderwaywpanahiigkdisrfhavywpaflmsaqlplpkrvfahgflfnridpfe
    lverygldqlryflmrevpfgqdgsysheaivnrtnadlandlgnlaqrslsmiaknceg
    kvpqpgafseadkaildqadaaletarkamddqalhlalgaifavvaeanryfagqepwa
    lrktdparmgtvlyvtaevlrrvgimvqpfipqsaeklldilavpadkrqfadvlaspla
    ggtdlpapqpvfpry
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4py2B (B:)
    mahhhhhhmgtleaqtqgpgsmsrekyyittaiaypngkphighayeliatdamarfqrl
    ngmdvyfltgtdehgikmlqsarkegitprdladrntsafrrmaevlnssnddyirtsee
    rhykasqaiwqamvangdiykggyagwysvrdeayygeeetevradgvrygpqgtpvewv
    eeesyffrlsayqdklldlyennpgfimpaerrneivsfvksglkdlsisrttfdwgipv
    pgdekhvmyvwvdaltnyitalgypdttderwaywpanahiigkdisrfhavywpaflms
    aqlplpkrvfahgflfnrgekmsksvgnvidpfelverygldqlryflmrevpfgqdgsy
    sheaivnrtnadlandlgnlaqrslsmiakncegkvpqpgafseadkaildqadaaleta
    rkamddqalhlalgaifavvaeanryfagqepwalrktdparmgtvlyvtaevlrrvgim
    vqpfipqsaeklldilavpadkrqfadvlasplaggtdlpapqpvfpryveadeqn
    

    Sequence, based on observed residues (ATOM records): (download)
    >4py2B (B:)
    rekyyittaiaypngkphighayeliatdamarfqrlngmdvyfltgtdehgikmlqsar
    kegitprdladrntsafrrmaevlnssnddyirtseerhykasqaiwqamvangdiykgg
    yagwysvrdeayygeeerygpqgtpvewveeesyffrlsayqdklldlyennpgfimpae
    rrneivsfvksglkdlsisrttfdwgipvpgdekhvmyvwvdaltnyitalgypdttder
    waywpanahiigkdisrfhavywpaflmsaqlplpkrvfahgflfidpfelverygldql
    ryflmrevpfgqdgsysheaivnrtnadlandlgnlaqrslsmiakncegkvpqpgafse
    adkaildqadaaletarkamddqalhlalgaifavvaeanryfagqepwalrktdparmg
    tvlyvtaevlrrvgimvqpfipqsaeklldilavpadkrqfadvlasplaggtdlpapqp
    vfpryve
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >4py2C (C:)
    mahhhhhhmgtleaqtqgpgsmsrekyyittaiaypngkphighayeliatdamarfqrl
    ngmdvyfltgtdehgikmlqsarkegitprdladrntsafrrmaevlnssnddyirtsee
    rhykasqaiwqamvangdiykggyagwysvrdeayygeeetevradgvrygpqgtpvewv
    eeesyffrlsayqdklldlyennpgfimpaerrneivsfvksglkdlsisrttfdwgipv
    pgdekhvmyvwvdaltnyitalgypdttderwaywpanahiigkdisrfhavywpaflms
    aqlplpkrvfahgflfnrgekmsksvgnvidpfelverygldqlryflmrevpfgqdgsy
    sheaivnrtnadlandlgnlaqrslsmiakncegkvpqpgafseadkaildqadaaleta
    rkamddqalhlalgaifavvaeanryfagqepwalrktdparmgtvlyvtaevlrrvgim
    vqpfipqsaeklldilavpadkrqfadvlasplaggtdlpapqpvfpryveadeqn
    

    Sequence, based on observed residues (ATOM records): (download)
    >4py2C (C:)
    rekyyittaiaypngkphighayeliatdamarfqrlngmdvyfltgtdehgikmlqsar
    kegitprdladrntsafrrmaevlnssnddyirtseerhykasqaiwqamvangdiykgg
    yagwysvrdeayygeeetevradgvrygpqgtpvewveeesyffrlsayqdklldlyenn
    pgfimpaerrneivsfvksglkdlsisrttfdwgipvpgdekhvmyvwvdaltnyitalg
    ypdttderwaywpanahiigkdisrfhavywpaflmsaqlplpkrvfahgflfnridpfe
    lverygldqlryflmrevpfgqdgsysheaivnrtnadlandlgnlaqrslsmiaknceg
    kvpqpgafseadkaildqadaaletarkamddqalhlalgaifavvaeanryfagqepwa
    lrktdparmgtvlyvtaevlrrvgimvqpfipqsaeklldilavpadkrqfadvlaspla
    ggtdlpapqpvfpry