Structure of PDB 4qck Chain A Binding Site BS03

Receptor Information
>4qck Chain A (length=355) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAGALPTRYARGWHCLGVAKDYLEGKPHGVEAFGTKLVVFADSHGDLKVL
DGYCRHMGGDLSEGTVKGDEVACPFHDWRWGGDGRCKLVPYARRTPRMAR
TRSWTTDVRSGLLFVWHDHEGNPPDPAVRIPEIPEAASDEWTDWRWNRIL
IEGSNCRDIIDNVTDMAHFFYIHFGLPTYFKNVFEGHIASQYLHNVGRPD
VDEAHLDSEASYFGPSFMINWLHNRYGNYKSESILINCHYPVTQNSFVLQ
WGVIVEKPKGMSEEMTDKLSRVFTEGVSKGFLQDVEIWKHKTRIDNPLLV
EEDGAVYQLRRWYEQFYVDVADIKPEMVERFEIEVDTKRANEFWNAEVEK
NLKSR
Ligand information
Ligand IDASD
InChIInChI=1S/C19H26O2/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/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKeyAEMFNILZOJDQLW-QAGGRKNESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C
OpenEye OEToolkits 1.7.0C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
ACDLabs 12.01O=C3CCC4C2C(C1(C(=CC(=O)CC1)CC2)C)CCC34C
CACTVS 3.370C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CCC2=O
CACTVS 3.370C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
FormulaC19 H26 O2
Name4-ANDROSTENE-3-17-DIONE
ChEMBLCHEMBL274826
DrugBankDB01536
ZINCZINC000004428526
PDB chain4qck Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qck Substrate specificities and conformational flexibility of 3-ketosteroid 9 alpha-hydroxylases.
Resolution2.46 Å
Binding residue
(original residue number in PDB)		H186 Q204 L226 M238 N240 G300 D304
Binding residue
(residue number reindexed from 1)		H173 Q191 L206 M218 N220 G280 D284
Annotation score5
Enzymatic activity
Enzyme Commision number 1.14.15.30: 3-ketosteroid 9alpha-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016491 oxidoreductase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0036200 3-ketosteroid 9-alpha-monooxygenase activity
GO:0046872 metal ion binding
GO:0047086 ketosteroid monooxygenase activity
GO:0051537 2 iron, 2 sulfur cluster binding
Biological Process
GO:0006694 steroid biosynthetic process
GO:0006707 cholesterol catabolic process
GO:0008203 cholesterol metabolic process
GO:0016042 lipid catabolic process
GO:0070207 protein homotrimerization
GO:0070723 response to cholesterol
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4qck, PDBe:4qck, PDBj:4qck
PDBsum4qck
PubMed25049233
UniProtP71875|KSHA_MYCTU 3-ketosteroid-9-alpha-monooxygenase, oxygenase component (Gene Name=kshA)

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