Structure of PDB 3r1a Chain B Binding Site BS02

Receptor Information
>3r1a Chain B (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 IDTB2
InChIInChI=1S/C12H16O/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,9H,8H2,1-3H3
InChIKeyVMLYBYNXKMHLIJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)(C)c1ccc(CC=O)cc1
ACDLabs 12.01O=CCc1ccc(cc1)C(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)(C)c1ccc(cc1)CC=O
FormulaC12 H16 O
Name(4-tert-butylphenyl)acetaldehyde
ChEMBL
DrugBank
ZINCZINC000019729371
PDB chain3r1a Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3r1a Structural Analysis of Mammalian Cytochrome P450 2B4 Covalently Bound to the Mechanism-Based Inactivator tert-Butylphenylacetylene: Insight into Partial Enzymatic Activity.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		F206 F297 A298 E301 T302
Binding residue
(residue number reindexed from 1)		F179 F270 A271 E274 T275
Annotation score1
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:3r1a, PDBe:3r1a, PDBj:3r1a
PDBsum3r1a
PubMed21510666
UniProtP00178|CP2B4_RABIT Cytochrome P450 2B4 (Gene Name=CYP2B4)

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