Structure of PDB 1nfq Chain D Binding Site BS02

Receptor Information
>1nfq Chain D (length=244) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGRLTGKVALVSGGARGMGASHVRAMVAEGAKVVFGDILDEEGKAMAAEL
ADAARYVHLDVTQPAQWKAAVDTAVTAFGGLHVLVNNAGILNIGTIEDYA
LTEWQRILDVNLTGVFLGIRAVVKPMKEAGRGSIINISSIEGLAGTVACH
GYTATKFAVRGLTKSTALELGPSGIRVNSIHPGLVKTPMTDWVPEDIFQT
ALGRAAEPVEVSNLVVYLASDESSYSTGAEFVVDGGTVAGLAHN
Ligand information
Ligand IDAOI
InChIInChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1
InChIKeyQGXBDMJGAMFCBF-HLUDHZFRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
OpenEye OEToolkits 1.7.6CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
CACTVS 3.385C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
ACDLabs 12.01O=C2C1(CCC3C(C1CC2)CCC4C3(CCC(O)C4)C)C
CACTVS 3.385C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O
FormulaC19 H30 O2
NameAndrosterone;
(3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxyandrostan-17-one
ChEMBLCHEMBL87285
DrugBank
ZINCZINC000003861550
PDB chain1nfq Chain D Residue 3401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nfq Directed evolution approach to a structural genomics project: Rv2002 from Mycobacterium tuberculosis
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L92 E142 C150 V194 I198 F199
Binding residue
(residue number reindexed from 1)		L91 E141 C149 V193 I197 F198
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G18 S140 Y153 K157
Catalytic site (residue number reindexed from 1) G17 S139 Y152 K156
Enzyme Commision number 1.1.1.53: 3alpha(or 20beta)-hydroxysteroid dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0047044 androstan-3-alpha,17-beta-diol dehydrogenase activity
Biological Process
GO:0006706 steroid catabolic process
GO:0008202 steroid metabolic process
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1nfq, PDBe:1nfq, PDBj:1nfq
PDBsum1nfq
PubMed12524453
UniProtP9WGT1|HSD_MYCTU 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase (Gene Name=fabG3)

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