PDB entry 4ele

View 4ele 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 2.05 freeze date was dated 2013-02-13, with a file datestamp of 2013-02-08.
Experiment type: XRAY
Resolution: 2.35 Å
R-factor: 0.2
AEROSPACI score: 0.35 (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 2.05: d4elea_
  • 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 2.05: d4eleb_
  • 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 2.05: d4elec_
  • 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 2.05: d4eled_
  • 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 2.05: d4elee_
  • 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 2.05: d4elef_
  • 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 2.05: d4eleg_
  • 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 2.05: d4eleh_
  • Heterogens: CA, CL, 31I, HOH

PDB Chain Sequences:

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

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

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

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

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

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

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

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