Structure of PDB 5iut Chain A Binding Site BS02

Receptor Information
>5iut Chain A (length=460) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLPPGPSPLPVLGNLLQMDRKGLLRSFLRLREKYGDVFTVYLGSRPVVVL
CGTDAIREALVDQAEAFSGRGKIAVVDPIFQGYGVIFANGERWRALRRFS
LATMRDFGKRSVEERIQEEARCLVEELRKSKGALLDNTLLFHSITSNIIC
SIVFGKRFDYKDPVFLRLLDLWFQSFSLISSFSSQVFELFSGFLKYFPGT
HRQIYRNLQEINTFIGQSVEKHRATLDPSNPRDFIDVYLLRMEKDKSDPS
SEFHHQNLILTVLSLFFAGTETTSTTLRYGFLLMLKYPHVTERVQKEIEQ
VIGSHRPPALDDRAKMPYTDAVIHEIQRLGDLIPFGVPHTVTKDTQFRGY
VIPKNTEVFPVLSSALHDPRYFETPNTFNPGHFLDANGALKRNEGFMPFS
LGKRICLGEGIARTELFLFFTTILQNFSIASPVPPEDIDLTPRGVGNVPP
SYQIRFLARH
Ligand information
Ligand ID32M
InChIInChI=1S/C20H42O7/c1-2-3-4-5-6-7-9-22-11-13-24-15-17-26-19-20-27-18-16-25-14-12-23-10-8-21/h21H,2-20H2,1H3
InChIKeyVVSOZSGWKFPDFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CCCCCCCCOCCOCCOCCOCCOCCOCCO
ACDLabs 12.01O(CCOCCCCCCCC)CCOCCOCCOCCOCCO
FormulaC20 H42 O7
Name3,6,9,12,15,18-hexaoxahexacosan-1-ol;
HEXAETHYLENE GLYCOL MONOOCTYL ETHER
ChEMBL
DrugBank
ZINC
PDB chain5iut Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5iut Effect of detergent binding on cytochrome P450 2B4 structure as analyzed by X-ray crystallography and deuterium-exchange mass spectrometry.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		L43 M46 L51 I101 L219 F297 A298 I363
Binding residue
(residue number reindexed from 1)		L15 M18 L23 I73 L189 F267 A268 I333
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T302 F429 C436
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:0008392 arachidonate epoxygenase activity
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:0006805 xenobiotic metabolic process
GO:0019373 epoxygenase P450 pathway
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:5iut, PDBe:5iut, PDBj:5iut
PDBsum5iut
PubMed27280734
UniProtP00178|CP2B4_RABIT Cytochrome P450 2B4 (Gene Name=CYP2B4)

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