Structure of PDB 3q1g Chain A Binding Site BS01

Receptor Information
>3q1g Chain A (length=471) Species: 59406 (Aromatoleum evansii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SERIPNNVNLNENKTLQRALEQWQPSFLNWWDDMGPENSSNYDVYLRTAV
SVDPKGWADFGYVKMHDYRWGIFLAPQEGEKKITFGEHKGQDVWQEVPGE
YRSTLRRIIVTQGDTEPASVEQQRHLGLTAPSLYDLRNLFQVNVEEGRHL
WAMVYLLHAHFGRDGREEGEALLERRSGDEDNPRILTAFNEKTPDWLSFF
MFTFITDRDGKFQLASLAESAFDPLARTCKFMLTEEAHHLFVGESGIARV
IQRTCEVMKELGTDDPAKLRAAGVIDLPTLQKYLNFHYSVTSDLYGAEIS
SNAATYYTNGLKGRFEEEKIGDDHKLQNSEYEVMDVAGDKILTRHVPALS
ALNERLRDDWITDVQAGVDRWNRIPAKFGFDFRFTLPHKGFHRKIGMFAD
VHVSPDGRLISEAEWTHQHKNWLPTESDRLYVHSLMGRCLEPGKFANWIA
APARGINNQPVNFEYVRFNWS
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 chain3q1g Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q1g Structure and Mechanism of the Diiron Benzoyl-Coenzyme A Epoxidase BoxB.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E120 E150 H153
Binding residue
(residue number reindexed from 1)		E116 E146 H149
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.13.208: benzoyl-CoA 2,3-epoxidase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0009056 catabolic process
GO:0010124 phenylacetate catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3q1g, PDBe:3q1g, PDBj:3q1g
PDBsum3q1g
PubMed21632537
UniProtQ9AIX7|BOXB_AROEV Benzoyl-CoA oxygenase component B (Gene Name=boxB)

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