PDB entry 3jwk

View 3jwk on RCSB PDB site
Description: Crystal structure of Bacillus anthracis (Y102F) dihydrofolate reductase complexed with NADPH and (S)-2,4-diamino-5-(3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine (UCP114A)
Class: oxidoreductase/oxidoreductase inhibitor
Keywords: OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex
Deposited on 2009-09-18, released 2010-09-29
The last revision prior to the SCOPe 2.08 freeze date was dated 2013-11-20, with a file datestamp of 2013-11-15.
Experiment type: XRAY
Resolution: 2.08 Å
R-factor: 0.185
AEROSPACI score: 0.36 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: dihydrofolate reductase
    Species: Bacillus anthracis [TaxId:1392]
    Gene: BAS2083, BA_2237, dfrA, GBAA2237, GBAA_2237
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q81R22 (6-167)
      • expression tag (3-5)
      • engineered (7)
      • engineered (107)
    Domains in SCOPe 2.08: d3jwka1, d3jwka2
  • Chain 'B':
    Compound: dihydrofolate reductase
    Species: Bacillus anthracis [TaxId:1392]
    Gene: BAS2083, BA_2237, dfrA, GBAA2237, GBAA_2237
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q81R22 (6-167)
      • expression tag (3-5)
      • engineered (7)
      • engineered (107)
    Domains in SCOPe 2.08: d3jwkb1, d3jwkb2
  • Heterogens: NDP, 5WB, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >3jwkA (A:)
hhhhhhmrvsfmvamdenrvigkdnnlpwrlpselqyvkkttmghplimgrknyeaigrp
lpgrrniivtrnegyhvegcevahsveevfelckneeeififggaqifdlflpyvdklyi
tkihhafegdtffpemdmtnwkevfvekgltdeknpytyyyhvyekqq

    Sequence, based on observed residues (ATOM records): (download) 
    >3jwkA (A:)
hhhmrvsfmvamdenrvigkdnnlpwrlpselqyvkkttmghplimgrknyeaigrplpg
rrniivtrnegyhvegcevahsveevfelckneeeififggaqifdlflpyvdklyitki
hhafegdtffpemdmtnwkevfvekgltdeknpytyyyhvyekqq

  • Chain 'B':
    Sequence, based on SEQRES records: (download) 
    >3jwkB (B:)
hhhhhhmrvsfmvamdenrvigkdnnlpwrlpselqyvkkttmghplimgrknyeaigrp
lpgrrniivtrnegyhvegcevahsveevfelckneeeififggaqifdlflpyvdklyi
tkihhafegdtffpemdmtnwkevfvekgltdeknpytyyyhvyekqq

    Sequence, based on observed residues (ATOM records): (download) 
    >3jwkB (B:)
hhhmrvsfmvamdenrvigkdnnlpwrlpselqyvkkttmghplimgrknyeaigrplpg
rrniivtrnegyhvegcevahsveevfelckneeeififggaqifdlflpyvdklyitki
hhafegdtffpemdmtnwkevfvekgltdeknpytyyyhvyekqq