Structure of PDB 1rf9 Chain A Binding Site BS02

Receptor Information
>1rf9 Chain A (length=404) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNG
GHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQ
FRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPI
RIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQ
RRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFS
MEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGV
QLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQ
HLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPAT
TKAV
Ligand information
Ligand IDDBR
InChIInChI=1S/C27H37N3O3S/c1-30(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)29-12-4-3-11-28-26(31)27-16-19-13-20(17-27)15-21(14-19)18-27/h5-10,19-21,29H,3-4,11-18H2,1-2H3,(H,28,31)/t19-,20+,21-,27-
InChIKeyRCSLIFYNVZXHOC-PHWDIDRRSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCNC(=O)C35CC4CC(CC(C3)C4)C5
CACTVS 3.341CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCNC(=O)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 1.5.0CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCNC(=O)C34CC5CC(C3)CC(C5)C4
FormulaC27 H37 N3 O3 S
NameADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO-BUTYL-AMIDE
ChEMBL
DrugBankDB04032
ZINC
PDB chain1rf9 Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1rf9 Conformational States of Cytochrome P450cam Revealed by Trapping of synthetic Molecular Wires
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y29 F87 A92 Y96 F193 I395
Binding residue
(residue number reindexed from 1)		Y19 F77 A82 Y86 F183 I385
Annotation score1
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) R176 G238 D241 T242 V243 C347 L348 G349 E356 V386
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:1rf9, PDBe:1rf9, PDBj:1rf9
PDBsum1rf9
PubMed15522298
UniProtP00183|CPXA_PSEPU Camphor 5-monooxygenase (Gene Name=camC)

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