Structure of PDB 1nr6 Chain A Binding Site BS02

Receptor Information
>1nr6 Chain A (length=462) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVV
LHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRF
SLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCN
VICSVIFHNRFDYKDEEFLKLMESLHENVELLGTPWLQVYNNFPALLDYF
PGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENN
LEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIER
VIGRHRSPCMQDRSRMPYTDAVIHEIQRFIDLLPTNLPHAVTRDVRFRNY
FIPKGTDIITSLTSVLHDEKAFPNPKVFDPGHFLDESGNFKKSDYFMPFS
AGKRMCVGEGLARMELFLFLTSILQNFKLQSLVEPKDLDITAVVNGFVSV
PPSYQLCFIPIH
Ligand information
Ligand IDDIF
InChIInChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyDCOPUUMXTXDBNB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl
CACTVS 3.341OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl
ACDLabs 10.04Clc2cccc(Cl)c2Nc1ccccc1CC(=O)O
FormulaC14 H11 Cl2 N O2
Name2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID;
DICLOFENAC
ChEMBLCHEMBL139
DrugBankDB00586
ZINCZINC000000001281
PDB chain1nr6 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nr6 Structure of Mammalian Cytochrome P450 2C5 Complexed with Diclofenac at 2.1 A Resolution: Evidence for an Induced Fit Model of Substrate Binding
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L103 F114 G293 A294 L359 L363 F473
Binding residue
(residue number reindexed from 1)		L77 F88 G267 A268 L333 L337 F447
Annotation score1
Binding affinityMOAD: Kd~50uM
Enzymatic activity
Catalytic site (original residue number in PDB) T298 F425 C432
Catalytic site (residue number reindexed from 1) T272 F399 C406
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016712 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0070330 aromatase activity
Biological Process
GO:0006082 organic acid metabolic process
GO:0006805 xenobiotic metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1nr6, PDBe:1nr6, PDBj:1nr6
PDBsum1nr6
PubMed12899620
UniProtP00179|CP2C5_RABIT Cytochrome P450 2C5 (Gene Name=CYP2C5)

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