Structure of PDB 2zyl Chain A Binding Site BS02

Receptor Information
>2zyl Chain A (length=359) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAGALPTRYARGWHCLGVAKDYLEGKPHGVEAFGTKLVVFADSHGDLKVL
DGYCRHMGGDLSEGTVKGDEVACPFHDWRWGGDGRCKLVPYARRTPRMAR
TRSWTTDVRSGLLFVWHDHEGNPPDPAVRIPEIPEAASDEWTDWRWNRIL
IEGSNCRDIIDNVTDMAHFFYIHFGLPTYFKNVFEGHIASQYLHNVGRPD
VDDLGTSYGEAHLDSEASYFGPSFMINWLHNRYGNYKSESILINCHYPVT
QNSFVLQWGVIVEKPKGMSMTDKLSRVFTEGVSKGFLQDVEIWKHKTRID
NPLLVEEDGAVYQLRRWYEQFYVDVADIKPEMVERFEIEVDTKRANEFWN
AEVEKNLKS
Ligand information
Ligand IDFE2
InChIInChI=1S/Fe/q+2
InChIKeyCWYNVVGOOAEACU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Fe+2]
CACTVS 3.341[Fe++]
FormulaFe
NameFE (II) ION
ChEMBL
DrugBankDB14510
ZINC
PDB chain2zyl Chain A Residue 452 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zyl Characterization of 3-ketosteroid 9{alpha}-hydroxylase, a Rieske oxygenase in the cholesterol degradation pathway of Mycobacterium tuberculosis
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H181 H186 D304
Binding residue
(residue number reindexed from 1)		H168 H173 D289
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:2zyl, PDBe:2zyl, PDBj:2zyl
PDBsum2zyl
PubMed19234303
UniProtP71875|KSHA_MYCTU 3-ketosteroid-9-alpha-monooxygenase, oxygenase component (Gene Name=kshA)

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