PDB entry 4elg

View 4elg on RCSB PDB site
Description: Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase
Class: oxidoreductase/oxidoreductase inhibitor
Keywords: dihydrofolate reductase, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex
Deposited on 2012-04-10, released 2013-02-13
The last revision prior to the SCOPe 2.02 freeze date was dated 2013-02-13, with a file datestamp of 2013-02-08.
Experiment type: XRAY
Resolution: 2.1 Å
R-factor: 0.195
AEROSPACI score: 0.41 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: dihydrofolate reductase
    Species: Bacillus anthracis [TaxId:260799]
    Gene: BAS2083, BA_2237, dfrA, DHFR, GBAA_2237
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q81R22 (0-161)
      • expression tag (162-165)
    Domains in SCOPe 2.02: d4elga_
  • Chain 'B':
    Compound: dihydrofolate reductase
    Species: Bacillus anthracis [TaxId:260799]
    Gene: BAS2083, BA_2237, dfrA, DHFR, GBAA_2237
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q81R22 (0-161)
      • expression tag (162-165)
    Domains in SCOPe 2.02: d4elgb_
  • Chain 'C':
    Compound: dihydrofolate reductase
    Species: Bacillus anthracis [TaxId:260799]
    Gene: BAS2083, BA_2237, dfrA, DHFR, GBAA_2237
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q81R22 (0-161)
      • expression tag (162-165)
    Domains in SCOPe 2.02: d4elgc_
  • Chain 'D':
    Compound: dihydrofolate reductase
    Species: Bacillus anthracis [TaxId:260799]
    Gene: BAS2083, BA_2237, dfrA, DHFR, GBAA_2237
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q81R22 (0-161)
      • expression tag (162-165)
    Domains in SCOPe 2.02: d4elgd_
  • Chain 'E':
    Compound: dihydrofolate reductase
    Species: Bacillus anthracis [TaxId:260799]
    Gene: BAS2083, BA_2237, dfrA, DHFR, GBAA_2237
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q81R22 (0-161)
      • expression tag (162-165)
    Domains in SCOPe 2.02: d4elge_
  • Chain 'F':
    Compound: dihydrofolate reductase
    Species: Bacillus anthracis [TaxId:260799]
    Gene: BAS2083, BA_2237, dfrA, DHFR, GBAA_2237
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q81R22 (0-161)
      • expression tag (162-165)
    Domains in SCOPe 2.02: d4elgf_
  • Chain 'G':
    Compound: dihydrofolate reductase
    Species: Bacillus anthracis [TaxId:260799]
    Gene: BAS2083, BA_2237, dfrA, DHFR, GBAA_2237
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q81R22 (0-161)
      • expression tag (162-165)
    Domains in SCOPe 2.02: d4elgg_
  • Chain 'H':
    Compound: dihydrofolate reductase
    Species: Bacillus anthracis [TaxId:260799]
    Gene: BAS2083, BA_2237, dfrA, DHFR, GBAA_2237
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q81R22 (0-161)
      • expression tag (162-165)
    Domains in SCOPe 2.02: d4elgh_
  • Heterogens: 52J, CA, CL, 52I, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence; same for both SEQRES and ATOM records: (download) 
    >4elgA (A:)
mivsfmvamdenrvigkdnnlpwrlpselqyvkkttmghplimgrknyeaigrplpgrrn
iivtrnegyhvegcevahsveevfelckneeeififggaqiydlflpyvdklyitkihha
fegdtffpemdmtnwkevfvekgltdeknpytyyyhvyekqqlvpr

  • Chain 'B':
    Sequence; same for both SEQRES and ATOM records: (download) 
    >4elgB (B:)
mivsfmvamdenrvigkdnnlpwrlpselqyvkkttmghplimgrknyeaigrplpgrrn
iivtrnegyhvegcevahsveevfelckneeeififggaqiydlflpyvdklyitkihha
fegdtffpemdmtnwkevfvekgltdeknpytyyyhvyekqqlvpr

  • Chain 'C':
    Sequence; same for both SEQRES and ATOM records: (download) 
    >4elgC (C:)
mivsfmvamdenrvigkdnnlpwrlpselqyvkkttmghplimgrknyeaigrplpgrrn
iivtrnegyhvegcevahsveevfelckneeeififggaqiydlflpyvdklyitkihha
fegdtffpemdmtnwkevfvekgltdeknpytyyyhvyekqqlvpr

  • Chain 'D':
    Sequence; same for both SEQRES and ATOM records: (download) 
    >4elgD (D:)
mivsfmvamdenrvigkdnnlpwrlpselqyvkkttmghplimgrknyeaigrplpgrrn
iivtrnegyhvegcevahsveevfelckneeeififggaqiydlflpyvdklyitkihha
fegdtffpemdmtnwkevfvekgltdeknpytyyyhvyekqqlvpr

  • Chain 'E':
    Sequence; same for both SEQRES and ATOM records: (download) 
    >4elgE (E:)
mivsfmvamdenrvigkdnnlpwrlpselqyvkkttmghplimgrknyeaigrplpgrrn
iivtrnegyhvegcevahsveevfelckneeeififggaqiydlflpyvdklyitkihha
fegdtffpemdmtnwkevfvekgltdeknpytyyyhvyekqqlvpr

  • Chain 'F':
    Sequence; same for both SEQRES and ATOM records: (download) 
    >4elgF (F:)
mivsfmvamdenrvigkdnnlpwrlpselqyvkkttmghplimgrknyeaigrplpgrrn
iivtrnegyhvegcevahsveevfelckneeeififggaqiydlflpyvdklyitkihha
fegdtffpemdmtnwkevfvekgltdeknpytyyyhvyekqqlvpr

  • Chain 'G':
    Sequence; same for both SEQRES and ATOM records: (download) 
    >4elgG (G:)
mivsfmvamdenrvigkdnnlpwrlpselqyvkkttmghplimgrknyeaigrplpgrrn
iivtrnegyhvegcevahsveevfelckneeeififggaqiydlflpyvdklyitkihha
fegdtffpemdmtnwkevfvekgltdeknpytyyyhvyekqqlvpr

  • Chain 'H':
    Sequence; same for both SEQRES and ATOM records: (download) 
    >4elgH (H:)
mivsfmvamdenrvigkdnnlpwrlpselqyvkkttmghplimgrknyeaigrplpgrrn
iivtrnegyhvegcevahsveevfelckneeeififggaqiydlflpyvdklyitkihha
fegdtffpemdmtnwkevfvekgltdeknpytyyyhvyekqqlvpr