Structure of PDB 2bdm Chain A Binding Site BS02

Receptor Information
>2bdm Chain A (length=465) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLPPGPSPLPVLGNLLQMDRKGLLRSFLRLREKYGDVFTVYLGSRPVVV
LCGTDAIREALVDQAEAFSGRGKIAVVDPIFQGYGVIFANGERWRALRRF
SLATMRDFGMGKRSVEERIQEEARCLVEELRKSKGALLDNTLLFHSITSN
IICSIVFGKRFDYKDPVFLRLLDLFFQSFSLISSFSSQVFELFSGFLKYF
PGTHRQIYRNLQEINTFIGQSVEKHRATLDPSNPRDFIDVYLLRMEKDKS
DPSSEFHHQNLILTVLSLFFAGTETTSTTLRYGFLLMLKYPHVTERVQKE
IEQVIGSHRPPALDDRAKMPYTDAVIHEIQRLGDLIPFGVPHTVTKDTQF
RGYVIPKNTEVFPVLSSALHDPRYFETPNTFNPGHFLDANGALKRNEGFM
PFSLGKRICLGEGIARTELFLFFTTILQNFSIASPVPPEDIDLTPRESGV
GNVPPSYQIRFLARH
Ligand information
Ligand IDTMI
InChIInChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H/t22-/m0/s1
InChIKeyOCAPBUJLXMYKEJ-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)[C@H](c3ccccc3)n4ccnc4
ACDLabs 10.04n1ccn(c1)C(c3ccc(c2ccccc2)cc3)c4ccccc4
CACTVS 3.341c1ccc(cc1)[C@H](n2ccnc2)c3ccc(cc3)c4ccccc4
CACTVS 3.341c1ccc(cc1)[CH](n2ccnc2)c3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)C(c3ccccc3)n4ccnc4
FormulaC22 H18 N2
Name1-[PHENYL-(4-PHENYLPHENYL)-METHYL]IMIDAZOLE;
BIFONAZOLE
ChEMBL
DrugBank
ZINCZINC000003812958
PDB chain2bdm 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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PDB2bdm Structure of microsomal cytochrome P450 2B4 complexed with the antifungal drug bifonazole: insight into P450 conformational plasticity and membrane interaction.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S128 M132 L295 F296 A298 G299 T302
Binding residue
(residue number reindexed from 1)		S101 M105 L268 F269 A271 G272 T275
Annotation score1
Binding affinityMOAD: ic50=0.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) T302 F429 C436
Catalytic site (residue number reindexed from 1) T275 F402 C409
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:2bdm, PDBe:2bdm, PDBj:2bdm
PDBsum2bdm
PubMed16373351
UniProtP00178|CP2B4_RABIT Cytochrome P450 2B4 (Gene Name=CYP2B4)

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