PDB entry 5oin

View 5oin on RCSB PDB site
Description: InhA (T2A mutant) complexed with N-(1-(pyrimidin-2-yl)piperidin-4-yl)acetamide
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: 2.82 Å
R-factor: N/A
AEROSPACI score: 0.16 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Enoyl-[acyl-carrier-protein] reductase [NADH]
    Species: Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) [TaxId:83332]
    Gene: inhA, Rv1484, MTCY277.05
    Database cross-references and differences (RAF-indexed):
    • Uniprot P9WGR1 (Start-268)
      • engineered mutation (1)
    Domains in SCOPe 2.08: d5oina_
  • Chain 'B':
    Compound: Enoyl-[acyl-carrier-protein] reductase [NADH]
    Species: Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) [TaxId:83332]
    Gene: inhA, Rv1484, MTCY277.05
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.08: d5oinb_
  • Chain 'C':
    Compound: Enoyl-[acyl-carrier-protein] reductase [NADH]
    Species: Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) [TaxId:83332]
    Gene: inhA, Rv1484, MTCY277.05
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.08: d5oinc_
  • Chain 'D':
    Compound: Enoyl-[acyl-carrier-protein] reductase [NADH]
    Species: Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) [TaxId:83332]
    Gene: inhA, Rv1484, MTCY277.05
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.08: d5oind_
  • Heterogens: 9W2, NAD, HOH

PDB Chain Sequences:

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

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

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

    Sequence, based on observed residues (ATOM records): (download) 
    >5oinB (B:)
glldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpakaplle
ldvqneehlaslagrvteaigagnkldgvvhsigfmpqtgmginpffdapyadvskgihi
saysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfvareagky
gvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdatpvaktv
callsdwlpattgdiiyadggahtqll

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

    Sequence, based on observed residues (ATOM records): (download) 
    >5oinC (C:)
glldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpakaplle
ldvqneehlaslagrvteaigagnkldgvvhsigfmpqtgmginpffdapyadvskgihi
saysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfvareagky
gvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdatpvaktv
callsdwlpattgdiiyadggahtqll

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

    Sequence, based on observed residues (ATOM records): (download) 
    >5oinD (D:)
glldgkrilvsgiitdssiafhiarvaqeqgaqlvltgfdrlrliqritdrlpakaplle
ldvqneehlaslagrvteaigagnkldgvvhsigfmpqtgmginpffdapyadvskgihi
saysyasmakallpimnpggsivgmdfdpsrampaynwmtvaksalesvnrfvareagky
gvrsnlvaagpirtlamsaivggalgeeagaqiqlleegwdqrapigwnmkdatpvaktv
callsdwlpattgdiiyadggahtqll