Structure of PDB 4qck Chain A Binding Site BS02

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 IDFES
InChIInChI=1S/2Fe.2S
InChIKeyNIXDOXVAJZFRNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[Fe]1S[Fe]S1
CACTVS 3.341
OpenEye OEToolkits 1.5.0		S1[Fe]S[Fe]1
FormulaFe2 S2
NameFE2/S2 (INORGANIC) CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain4qck Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4qck Substrate specificities and conformational flexibility of 3-ketosteroid 9 alpha-hydroxylases.
Resolution2.46 Å
Binding residue
(original residue number in PDB)		C67 H69 M70 G72 C86 F88 H89 W91
Binding residue
(residue number reindexed from 1)		C54 H56 M57 G59 C73 F75 H76 W78
Annotation score3
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
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)

[Back to BioLiP]