Structure of PDB 4i8v Chain D Binding Site BS02

Receptor Information
>4i8v Chain D (length=467) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVL
SGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRR
LAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNP
YRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADF
IPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLI
EHCQEQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQE
ELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTS
LKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSE
KVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYG
LTMKHACCEHFQMQLRS
Ligand information
Ligand IDBHF
InChIInChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
InChIKeyVFMMPHCGEFXGIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2=CC(=O)c3ccc4ccccc4c3O2
CACTVS 3.341O=C1C=C(Oc2c1ccc3ccccc23)c4ccccc4
ACDLabs 10.04O=C1c4c(OC(=C1)c2ccccc2)c3ccccc3cc4
FormulaC19 H12 O2
Name2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE;
7,8-BENZOFLAVONE;
ALPHA-NAPHTHOFLAVONE
ChEMBLCHEMBL283196
DrugBankDB07453
ZINCZINC000000038933
PDB chain4i8v Chain D Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i8v Human Cytochrome P450 1A1 Structure and Utility in Understanding Drug and Xenobiotic Metabolism.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		S116 F224 L312 G316 A317 D320 L496
Binding residue
(residue number reindexed from 1)		S80 F188 L267 G271 A272 D275 L451
Annotation score1
Binding affinityBindingDB: IC50=>10000nM,Ki=45nM,EC50=3200nM
Enzymatic activity
Catalytic site (original residue number in PDB) T321 F450 C457
Catalytic site (residue number reindexed from 1) T276 F405 C412
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
4.2.1.152: hydroperoxy icosatetraenoate dehydratase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0008391 arachidonate monooxygenase activity
GO:0008395 steroid hydroxylase activity
GO:0016491 oxidoreductase activity
GO:0016679 oxidoreductase activity, acting on diphenols and related substances as donors
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016711 flavonoid 3'-monooxygenase activity
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:0016829 lyase activity
GO:0019825 oxygen binding
GO:0019899 enzyme binding
GO:0020037 heme binding
GO:0030544 Hsp70 protein binding
GO:0032451 demethylase activity
GO:0046872 metal ion binding
GO:0051879 Hsp90 protein binding
GO:0070330 aromatase activity
GO:0070576 vitamin D 24-hydroxylase activity
GO:0101020 estrogen 16-alpha-hydroxylase activity
GO:0101021 estrogen 2-hydroxylase activity
GO:0102033 long-chain fatty acid omega-hydroxylase activity
GO:0106256 hydroperoxy icosatetraenoate dehydratase activity
GO:0120319 long-chain fatty acid omega-1 hydroxylase activity
Biological Process
GO:0001666 response to hypoxia
GO:0001676 long-chain fatty acid metabolic process
GO:0001889 liver development
GO:0002933 lipid hydroxylation
GO:0006631 fatty acid metabolic process
GO:0006694 steroid biosynthetic process
GO:0006778 porphyrin-containing compound metabolic process
GO:0006805 xenobiotic metabolic process
GO:0008202 steroid metabolic process
GO:0008210 estrogen metabolic process
GO:0009308 amine metabolic process
GO:0009404 toxin metabolic process
GO:0009410 response to xenobiotic stimulus
GO:0009624 response to nematode
GO:0009635 response to herbicide
GO:0009636 response to toxic substance
GO:0009692 ethylene metabolic process
GO:0009804 coumarin metabolic process
GO:0009812 flavonoid metabolic process
GO:0010041 response to iron(III) ion
GO:0017143 insecticide metabolic process
GO:0018894 dibenzo-p-dioxin metabolic process
GO:0018958 phenol-containing compound metabolic process
GO:0019341 dibenzo-p-dioxin catabolic process
GO:0019373 epoxygenase P450 pathway
GO:0032094 response to food
GO:0032496 response to lipopolysaccharide
GO:0033189 response to vitamin A
GO:0033595 response to genistein
GO:0035902 response to immobilization stress
GO:0042359 vitamin D metabolic process
GO:0042445 hormone metabolic process
GO:0042572 retinol metabolic process
GO:0042759 long-chain fatty acid biosynthetic process
GO:0042904 9-cis-retinoic acid biosynthetic process
GO:0043010 camera-type eye development
GO:0046209 nitric oxide metabolic process
GO:0046685 response to arsenic-containing substance
GO:0048565 digestive tract development
GO:0048771 tissue remodeling
GO:0050665 hydrogen peroxide biosynthetic process
GO:0055093 response to hyperoxia
GO:0060137 maternal process involved in parturition
GO:0070365 hepatocyte differentiation
GO:0071280 cellular response to copper ion
GO:0071407 cellular response to organic cyclic compound
GO:0097267 omega-hydroxylase P450 pathway
GO:1900087 positive regulation of G1/S transition of mitotic cell cycle
GO:1901497 response to diphenyl ether
GO:1904010 response to Aroclor 1254
GO:1904612 response to 2,3,7,8-tetrachlorodibenzodioxine
GO:1904681 response to 3-methylcholanthrene
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0043231 intracellular membrane-bounded organelle

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Cellular Component
External links
PDB RCSB:4i8v, PDBe:4i8v, PDBj:4i8v
PDBsum4i8v
PubMed23508959
UniProtP04798|CP1A1_HUMAN Cytochrome P450 1A1 (Gene Name=CYP1A1)

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