PDB entry 5ois

View 5ois on RCSB PDB site
Description: InhA (T2A mutant) complexed with 4-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(2-chloro-4-fluorobenzyl)benzamide
Class: oxidoreductase
Keywords: Inhibitor, complex, fragment based drug discovery, tuberculosis, OXIDOREDUCTASE
Deposited on 2017-07-19, released 2018-02-14
The last revision prior to the SCOPe 2.08 freeze date was dated 2018-04-18, with a file datestamp of 2018-04-13.
Experiment type: XRAY
Resolution: 2.24 Å
R-factor: N/A
AEROSPACI score: 0.26 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'B':
    Compound: Enoyl-[acyl-carrier-protein] reductase [NADH]
    Species: Mycobacterium tuberculosis [TaxId:83332]
    Gene: inhA, Rv1484, MTCY277.05
    Database cross-references and differences (RAF-indexed):
    • Uniprot P9WGR1 (2-268)
      • expression tag (1)
    Domains in SCOPe 2.08: d5oisb1, d5oisb2
  • Chain 'D':
    Compound: Enoyl-[acyl-carrier-protein] reductase [NADH]
    Species: Mycobacterium tuberculosis [TaxId:83332]
    Gene: inhA, Rv1484, MTCY277.05
    Database cross-references and differences (RAF-indexed):
    • Uniprot P9WGR1 (2-268)
      • expression tag (1)
    Domains in SCOPe 2.08: d5oisd1, d5oisd2
  • Chain 'F':
    Compound: Enoyl-[acyl-carrier-protein] reductase [NADH]
    Species: Mycobacterium tuberculosis [TaxId:83332]
    Gene: inhA, Rv1484, MTCY277.05
    Database cross-references and differences (RAF-indexed):
    • Uniprot P9WGR1 (2-268)
      • expression tag (1)
    Domains in SCOPe 2.08: d5oisf1, d5oisf2
  • Chain 'H':
    Compound: Enoyl-[acyl-carrier-protein] reductase [NADH]
    Species: Mycobacterium tuberculosis [TaxId:83332]
    Gene: inhA, Rv1484, MTCY277.05
    Database cross-references and differences (RAF-indexed):
    • Uniprot P9WGR1 (2-268)
      • expression tag (1)
    Domains in SCOPe 2.08: d5oish1, d5oish2
  • Heterogens: 9WK, NAD, HOH

PDB Chain Sequences:

  • Chain 'B':
    Sequence, based on SEQRES records: (download) 
    >5oisB (B:)
maglldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpakapl
leldvqneehlaslagrvteaigagnkldgvvhsigfmpqtgmginpffdapyadvskgi
hisaysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfvareag
kygvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdatpvak
tvcallsdwlpattgdiiyadggahtqll

    Sequence, based on observed residues (ATOM records): (download) 
    >5oisB (B:)
aglldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpakapll
eldvqneehlaslagrvteaigagnkldgvvhsigfmpqtgmginpffdapyadvskgih
isaysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfvareagk
ygvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdatpvakt
vcallsdwlpattgdiiyadggahtqll

  • Chain 'D':
    Sequence, based on SEQRES records: (download) 
    >5oisD (D:)
maglldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpakapl
leldvqneehlaslagrvteaigagnkldgvvhsigfmpqtgmginpffdapyadvskgi
hisaysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfvareag
kygvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdatpvak
tvcallsdwlpattgdiiyadggahtqll

    Sequence, based on observed residues (ATOM records): (download) 
    >5oisD (D:)
aglldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpakapll
eldvqneehlaslagrvteaigagnkldgvvhsigfmpqtgmginpffdapyadvskgih
isaysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfvareagk
ygvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdatpvakt
vcallsdwlpattgdiiyadggahtqll

  • Chain 'F':
    Sequence, based on SEQRES records: (download) 
    >5oisF (F:)
maglldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpakapl
leldvqneehlaslagrvteaigagnkldgvvhsigfmpqtgmginpffdapyadvskgi
hisaysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfvareag
kygvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdatpvak
tvcallsdwlpattgdiiyadggahtqll

    Sequence, based on observed residues (ATOM records): (download) 
    >5oisF (F:)
aglldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpakapll
eldvqneehlaslagrvteaigagnkldgvvhsigfmpqtgmginpffdapyadvskgih
isaysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfvareagk
ygvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdatpvakt
vcallsdwlpattgdiiyadggahtqll

  • Chain 'H':
    Sequence, based on SEQRES records: (download) 
    >5oisH (H:)
maglldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpakapl
leldvqneehlaslagrvteaigagnkldgvvhsigfmpqtgmginpffdapyadvskgi
hisaysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfvareag
kygvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdatpvak
tvcallsdwlpattgdiiyadggahtqll

    Sequence, based on observed residues (ATOM records): (download) 
    >5oisH (H:)
aglldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpakapll
eldvqneehlaslagrvteaigagnkldgvvhsigfmpqtgmginpffdapyadvskgih
isaysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfvareagk
ygvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdatpvakt
vcallsdwlpattgdiiyadggahtqll