Structure of PDB 4qdd Chain A Binding Site BS01

Receptor Information
>4qdd Chain A (length=366) Species: 1829 (Rhodococcus rhodochrous) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIREIQAAAAPTRFARGWHCLGLLRDFQDGKPHSIEAFGTKLVVFADSKG
QLNVLDAYCRHMGGDLSRGEVKGDSIACPFHDWRWNGKGKCTDIPYARRV
PPIAKTRAWTTLERNGQLYVWNDPQGNPPPEDVTIPEIAGYGTDEWTDWS
WKSLRIKGSHCREIVDNVVDMAHFFYIHYSFPRYFKNVFEGHTATQYMHS
TGREDVISYDDPNAELRSEATYFGPSYMIDWLESDANGQTIETILINCHY
PVSNNEFVLQYGAIVKKLPGVSDEIAAGMAEQFAEGVQLGFEQDVEIWKN
KAPIDNPLLSEEDGPVYQLRRWYQQFYVDVEDITEDMTKRFEFEIDTTRA
VASWQKEVAENLAKQA
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 chain4qdd 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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PDB4qdd Substrate specificities and conformational flexibility of 3-ketosteroid 9 alpha-hydroxylases.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		C73 H75 M76 G78 C92 F94 H95 W97
Binding residue
(residue number reindexed from 1)		C59 H61 M62 G64 C78 F80 H81 W83
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:0051537 2 iron, 2 sulfur cluster binding
Biological Process
GO:0006707 cholesterol catabolic process
GO:0008203 cholesterol metabolic process
GO:0016042 lipid catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4qdd, PDBe:4qdd, PDBj:4qdd
PDBsum4qdd
PubMed25049233
UniProtF1CMY8|KSHA5_RHORH 3-ketosteroid-9-alpha-monooxygenase, oxygenase component (Gene Name=kshA)

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