Structure of PDB 1re9 Chain A Binding Site BS02

Receptor Information
>1re9 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 IDDSO
InChIInChI=1S/C31H45N3O3S/c1-34(2)28-13-9-12-27-26(28)11-10-14-29(27)38(36,37)33-16-8-6-4-3-5-7-15-32-30(35)31-20-23-17-24(21-31)19-25(18-23)22-31/h9-14,23-25,33H,3-8,15-22H2,1-2H3,(H,32,35)/t23-,24+,25-,31-
InChIKeyFZFMMSSQQXCBGM-HTNXFJBJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(C3)CC(C5)C4
CACTVS 3.341CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)C34CC5CC(CC(C5)C3)C4
ACDLabs 10.04O=S(=O)(c2c1cccc(N(C)C)c1ccc2)NCCCCCCCCNC(=O)C35CC4CC(CC(C3)C4)C5
FormulaC31 H45 N3 O3 S
NameADAMANTANE-1-CARBOXYLIC ACID-5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO-OCTYL-AMIDE
ChEMBL
DrugBankDB03031
ZINC
PDB chain1re9 Chain A Residue 601 [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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PDB1re9 Conformational states of cytochrome P450cam revealed by trapping of synthetic molecular wires.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		Y19 F77 P79 Y86 P177 F183 I385
Binding residue
(residue number reindexed from 1)		Y19 F77 P79 Y86 P177 F183 I385
Annotation score1
Binding affinityMOAD: Kd~0.02uM
Enzymatic activity
Catalytic site (original residue number in PDB) R176 G238 D241 T242 V243 C347 L348 G349 E356 V386
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:1re9, PDBe:1re9, PDBj:1re9
PDBsum1re9
PubMed15522298
UniProtP00183|CPXA_PSEPU Camphor 5-monooxygenase (Gene Name=camC)

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