Brand  (β version)

PDB ID: 3QOA

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Ligands
Code Name Style Show Link
3QO 4-benzylpyridine PoSSuM
CM5 5-cyclohexyl-1-pentyl-beta-D-maltoside PoSSuM
HEM Protoporphyrin ix containing Fe PoSSuM
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Structure summary

Code : 3QOA   PDBj   RCSB PDB   PDBe
Header : OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
Title : Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with the inhibitor 4-Benzylpyridine.
Release Data : 2011-09-14
Compound :
mol_id molecule chains synonym
1 Cytochrome P450 2B6 A CYPIIB6, Cytochrome P450 IIB1
ec: 1.14.14.1
fragment: Cytochrome P450 2B6, residues 3-21 deleted
mutation: E2A, R22K, H23K, P24T, N25S, T26S, H27K, D28G, R29K, Y226H, K262R
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: CYP2B6
expression_system_strain: JM109
expression_system_vector_type: Plasmid
expression_system_plasmid: pKK
Authors : Shah, M.B., Pascual, J., Stout, C.D., Halpert, J.R.
Keywords : P450, CYTOCHROME P450 2B6, MONOOXYGENASE, MEMBRANE PROTEIN, CYP2B6, ENDOPLASMIC RETICULUM, HEME, IRON, MEMBRANE, METAL BINDING, MIRCOSOME, PHOSPHOPROTEIN, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex
Exp. method : X-RAY DIFFRACTION ( 2.10 Å )
Citation :

Structures of Cytochrome P450 2B6 Bound to 4-Benzylpyridine and 4-(4-Nitrobenzyl)pyridine: Insight into Inhibitor Binding and Rearrangement of Active Site Side Chains.

Shah, M.B.,Pascual, J.,Zhang, Q.  et al.
(2011)  Mol.Pharmacol.  80 : 1047 - 1055

PubMed: 21875942
DOI: 10.1124/mol.111.074427

Reaction

Chain : A
UniProt : P20813 (CP2B6_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-ethanolamine + O2 + reduced [NADPH--hemoprotein reductase] = H(+) + H2O + N-(14,15-epoxy- 5Z,8Z,11Z-eicosatrienoyl)-ethanolamine + oxidized [NADPH--hemoprotein reductase] - PubMed:21289075
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N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-ethanolamine + O2 + reduced [NADPH--hemoprotein reductase] = H(+) + H2O + N-(11,12-epoxy- 5Z,8Z,14Z-eicosatrienoyl)-ethanolamine + oxidized [NADPH--hemoprotein reductase] - PubMed:21289075
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N-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-ethanolamine + O2 + reduced [NADPH--hemoprotein reductase] = H(+) + H2O + N-(8,9-epoxy- 5Z,11Z,14Z-eicosatrienoyl)-ethanolamine + oxidized [NADPH-- hemoprotein reductase] - PubMed:21289075
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O2 + reduced [NADPH--hemoprotein reductase] + testosterone = 16alpha,17beta-dihydroxyandrost-4-en-3-one + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:21289075
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O2 + reduced [NADPH--hemoprotein reductase] + testosterone = 16beta,17beta-dihydroxyandrost-4-en-3-one + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:21289075
left-to-right
17beta-estradiol + O2 + reduced [NADPH--hemoprotein reductase] = 2-hydroxy-17beta-estradiol + H(+) + H2O + oxidized [NADPH-- hemoprotein reductase] - PubMed:12865317
left-to-right PubMed:21289075
estrone + O2 + reduced [NADPH--hemoprotein reductase] = 2- hydroxyestrone + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:12865317
left-to-right PubMed:21289075
1,4-cineole + O2 + reduced [NADPH--hemoprotein reductase] = 2- exo-hydroxy-1,4-cineole + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:11695850
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