Structure of PDB 3p6n Chain A Binding Site BS02

Receptor Information
>3p6n 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
QLKKGDQILLPQMLSGLDERENAAPMHVDFSRQKVSHTTFGHGSHLCLGQ
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 chain3p6n Chain A Residue 440 [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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PDB3p6n Crystal Structure of Cytochrome P450cam crystallized in the presence of a tethered substrate analog AdaC1-C8-Dans
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y29 F87 P89 E91 Y96 P187
Binding residue
(residue number reindexed from 1)		Y19 F77 P79 E81 Y86 P177
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:3p6n, PDBe:3p6n, PDBj:3p6n
PDBsum3p6n
PubMed
UniProtP00183|CPXA_PSEPU Camphor 5-monooxygenase (Gene Name=camC)

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