Structure of PDB 2gqx Chain A Binding Site BS02

Receptor Information
>2gqx Chain A (length=405) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCN
GGHWIATRGQLIREAYEDYRHFSSECPWIPREAGEAFDFIPTSMDPPEQR
QFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFP
IRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIE
QRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGALLLGGLDTVVNFLSF
SMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHG
VQLKKGDQILLPQMLSGLDERENAAPMHVDFSRQKVSHTTFGHGSHLCLG
QHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPA
TTKAV
Ligand information
Ligand ID5CL
InChIInChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
InChIKeyCEOCDNVZRAIOQZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
ACDLabs 10.04
CACTVS 3.341		Clc1cc(Cl)c(Cl)c(Cl)c1Cl
FormulaC6 H Cl5
Name1,2,3,4,5-PENTACHLOROBENZENE
ChEMBLCHEMBL44628
DrugBank
ZINCZINC000001577058
PDB chain2gqx Chain A Residue 1450 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2gqx Structure-activity correlations in pentachlorobenzene oxidation by engineered cytochrome P450cam
Resolution2.1 Å
Binding residue
(original residue number in PDB)		W87 T101 A244 G248 T252 V295
Binding residue
(residue number reindexed from 1)		W78 T92 A235 G239 T243 V286
Annotation score1
Binding affinityMOAD: Kd=1.71uM
Enzymatic activity
Catalytic site (original residue number in PDB) R186 G248 D251 T252 V253 C357 L358 G359 E366 V396
Catalytic site (residue number reindexed from 1) R177 G239 D242 T243 V244 C348 L349 G350 E357 V387
Enzyme Commision number 1.14.15.1: camphor 5-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0018683 camphor 5-monooxygenase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0019383 (+)-camphor catabolic process
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:2gqx, PDBe:2gqx, PDBj:2gqx
PDBsum2gqx
PubMed17962225
UniProtP00183|CPXA_PSEPU Camphor 5-monooxygenase (Gene Name=camC)

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