Brand  (β version)

PDB ID: 5W0C

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Ligands
Code Name Style Show Link
9W6 Ethyl {2-[([1,3]thiazolo[4,5-C]pyridine-2-carbonyl)amino]thiophene-3-carbonyl}carbamate PoSSuM
GOL Glycerol PoSSuM
HEM Protoporphyrin ix containing Fe PoSSuM
Non-standard Residues
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Structure summary

Code : 5W0C   PDBj   RCSB PDB   PDBe
Header : OXIDOREDUCTASE/OXIDOREDUCTASE inhibitor
Title : Cytochrome P450 (CYP) 2C9 TCA007 Inhibitor Complex
Release Data : 2017-09-13
Compound :
mol_id molecule chains synonym
1 Cytochrome P450 2C9 A (R)-limonene 6-monooxygenase,(S)-limonene 6-monooxygenase,(S)-limonene 7-monooxygenase,CYPIIC9,Cholesterol 25-hydroxylase,Cytochrome P-450MP,Cytochrome P450 MP-4,Cytochrome P450 MP-8,Cytochrome P450 PB-1,S-mephenytoin 4-hydroxylase
ec: 1.14.13.-,1.14.13.80,1.14.13.48,1.14.13.49,1.14.99.38
fragment: UNP residues 23-489
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli DH5[alpha]  (taxid:668369)
gene: CYP2C9, CYP2C10
expression_system_strain: DH5[alpha]
expression_system_vector_type: PLASMID
expression_system_plasmid: pCWORI
Authors : Johnson, E.F., Hsu, M.-H.
Keywords : Inhibitor Complex, P450 Monooxygenase, Cytochrome P450 2C9, CYP2C9, OXIDOREDUCTASE-OXIDOREDUCTASE inhibitor complex
Exp. method : X-RAY DIFFRACTION ( 2.001 Å )
Citation :

Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes.

Liu, R.,Lyu, X.,Batt, S.M.  et al.
(2017)  Angew. Chem. Int. Ed. Engl.  56 : 13011 - 13015

PubMed: 28815830
DOI: 10.1002/anie.201707324

Reaction

Chain : A
UniProt : P11712 (CP2C9_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
an organic molecule + O2 + reduced [NADPH--hemoprotein reductase] = an alcohol + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] 1.14.14.1 PubMed:12865317, PubMed:21576599, PubMed:9435160, PubMed:9866708
left-to-right
(5Z,8Z,11Z,14Z)-eicosatetraenoate + O2 + reduced [NADPH-- hemoprotein reductase] = (8R,9S)-epoxy-(5Z,11Z,14Z)-eicosatrienoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:7574697
left-to-right
(5Z,8Z,11Z,14Z)-eicosatetraenoate + O2 + reduced [NADPH-- hemoprotein reductase] = (8S,9R)-epoxy-(5Z,11Z,14Z)-eicosatrienoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:7574697
left-to-right
(5Z,8Z,11Z,14Z)-eicosatetraenoate + O2 + reduced [NADPH-- hemoprotein reductase] = (11R,12S)-epoxy-(5Z,8Z,14Z)-eicosatrienoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:7574697
left-to-right
(5Z,8Z,11Z,14Z)-eicosatetraenoate + O2 + reduced [NADPH-- hemoprotein reductase] = (11S,12R)-epoxy-(5Z,8Z,14Z)-eicosatrienoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:7574697
left-to-right
(5Z,8Z,11Z,14Z)-eicosatetraenoate + O2 + reduced [NADPH-- hemoprotein reductase] = (14R,15S)-epoxy-(5Z,8Z,11Z)-eicosatrienoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:19965576, PubMed:7574697
left-to-right PubMed:19965576, PubMed:7574697
(5Z,8Z,11Z,14Z)-eicosatetraenoate + O2 + reduced [NADPH-- hemoprotein reductase] = (14S,15R)-epoxy-(5Z,8Z,11Z)-eicosatrienoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:19965576, PubMed:7574697
left-to-right PubMed:19965576, PubMed:7574697
(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate + O2 + reduced [NADPH-- hemoprotein reductase] = 8,9-epoxy-(5Z,11Z,14Z,17Z)-eicosatetraenoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:15766564
left-to-right
(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate + O2 + reduced [NADPH-- hemoprotein reductase] = 11,12-epoxy-(5Z,8Z,14Z,17Z)- eicosatetraenoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:15766564
left-to-right
(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate + O2 + reduced [NADPH-- hemoprotein reductase] = 14,15-epoxy-(5Z,8Z,11Z,17Z)- eicosatetraenoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:15766564
left-to-right
(5Z,8Z,11Z,14Z,17Z)-eicosapentaenoate + O2 + reduced [NADPH-- hemoprotein reductase] = (17R,18S)-epoxy-(5Z,8Z,11Z,14Z)- eicosatetraenoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:15766564, PubMed:19965576
left-to-right PubMed:15766564, PubMed:19965576
cholesterol + O2 + reduced [NADPH--hemoprotein reductase] = 25-hydroxycholesterol + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:21576599
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
estrone + O2 + reduced [NADPH--hemoprotein reductase] = 2- hydroxyestrone + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:12865317
left-to-right
(5Z,8Z,11Z,14Z)-eicosatetraenoate + O2 + reduced [NADPH-- hemoprotein reductase] = (11R)-hydroxy-(5Z,8Z,12E,14Z)- eicosatetraenoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:9866708
left-to-right
(5Z,8Z,11Z,14Z)-eicosatetraenoate + O2 + reduced [NADPH-- hemoprotein reductase] = (12R)-hydroxy-(5Z,8Z,10E,14Z)- eicosatetraenoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:9435160, PubMed:9866708
left-to-right PubMed:9866708
(5Z,8Z,11Z,14Z)-eicosatetraenoate + O2 + reduced [NADPH-- hemoprotein reductase] = (15R)-hydroxy-(5Z,8Z,11Z,13E)- eicosatetraenoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:9866708
left-to-right
(5Z,8Z,11Z,14Z)-eicosatetraenoate + O2 + reduced [NADPH-- hemoprotein reductase] = 10-hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:9866708
left-to-right
(9Z,12Z)-octadecadienoate + O2 + reduced [NADPH--hemoprotein reductase] = (13R)-hydroxy-(9Z,11E)-octadecadienoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:9866708
left-to-right
(9Z,12Z)-octadecadienoate + O2 + reduced [NADPH--hemoprotein reductase] = (9R)-hydroxy-(10E,12Z)-octadecadienoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:9866708
left-to-right
(5Z,8Z,11Z,14Z)-eicosatetraenoate + O2 + reduced [NADPH-- hemoprotein reductase] = 19-hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:9435160, PubMed:9866708
left-to-right PubMed:9866708
(5Z,8Z,11Z,14Z)-eicosatetraenoate + O2 + reduced [NADPH-- hemoprotein reductase] = 13(S)-hydroxy-(5Z,8Z,11Z,14Z)- eicosatetraenoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:9866708
left-to-right
(5Z,8Z,11Z,14Z)-eicosatetraenoate + O2 + reduced [NADPH-- hemoprotein reductase] = 14,15-epoxy-(5Z,8Z,11Z)-eicosatrienoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:9866708
left-to-right
(5Z,8Z,11Z,14Z)-eicosatetraenoate + O2 + reduced [NADPH-- hemoprotein reductase] = 11,12-epoxy-(5Z,8Z,14Z)-eicosatrienoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:9866708
left-to-right
(5Z,8Z,11Z,14Z)-eicosatetraenoate + O2 + reduced [NADPH-- hemoprotein reductase] = 13-hydroxy-(5Z,8Z,11Z,14Z)-eicosatetraenoate + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] - PubMed:9435160
left-to-right
(4R)-limonene + O2 + reduced [NADPH--hemoprotein reductase] = (1R,5S)-carveol + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] 1.14.14.53 PubMed:11950794
-
(4S)-limonene + O2 + reduced [NADPH--hemoprotein reductase] = (1S,5R)-carveol + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] 1.14.14.51 PubMed:11950794
-
(4S)-limonene + O2 + reduced [NADPH--hemoprotein reductase] = (4S)-perillyl alcohol + H(+) + H2O + oxidized [NADPH--hemoprotein reductase] 1.14.14.52 PubMed:11950794
-