Structure of PDB 4qck Chain A Binding Site BS01

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 IDFE
InChIInChI=1S/Fe/q+3
InChIKeyVTLYFUHAOXGGBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[Fe+3]
FormulaFe
NameFE (III) ION
ChEMBL
DrugBankDB13949
ZINC
PDB chain4qck Chain A Residue 401 [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)		H181 H186 D304
Binding residue
(residue number reindexed from 1)		H168 H173 D284
Annotation score1
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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