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7KCS
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BU of 7kcs by Molmil
The crystal structure of 4-vinylbenzoate-bound wild-type CYP199A4
Descriptor: 4-ethenylbenzoic acid, CHLORIDE ION, Cytochrome P450, ...
Authors:Coleman, T, Bruning, J.B, Bell, S.G.
Deposit date:2020-10-07
Release date:2021-05-19
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.773 Å)
Cite:Understanding the Mechanistic Requirements for Efficient and Stereoselective Alkene Epoxidation by a Cytochrome P450 Enzyme
Acs Catalysis, 11, 2021
7KSA
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BU of 7ksa by Molmil
Crystal structure of human CYP3A4 with the caged inhibitor
Descriptor: (tert-butyl {1-[(1-oxo-3-phenyl-1-{[3-(pyridin-3-yl-kappaN)prop-1-en-1-yl]amino}propan-2-yl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE
Authors:Sevrioukova, I.S.
Deposit date:2020-11-21
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Photosensitive Ru(II) Complexes as Inhibitors of the Major Human Drug Metabolizing Enzyme CYP3A4.
J.Am.Chem.Soc., 143, 2021
7KS8
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BU of 7ks8 by Molmil
Crystal structure of human CYP3A4 with the caged inhibitor
Descriptor: (tert-butyl {1-[(3-oxo-3-{[(pyridin-3-yl-kappaN)methyl]amino}propyl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium, Cytochrome P450 3A4, GLYCEROL, ...
Authors:Sevrioukova, I.S.
Deposit date:2020-11-21
Release date:2021-06-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Photosensitive Ru(II) Complexes as Inhibitors of the Major Human Drug Metabolizing Enzyme CYP3A4.
J.Am.Chem.Soc., 143, 2021
6XZ9
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BU of 6xz9 by Molmil
Structure of aldosterone synthase (CYP11B2) in complex with 5-chloro-3,3-dimethyl-2-[5-[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxy-3-pyridyl]isoindolin-1-one
Descriptor: 5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one, Cytochrome P450 11B2, mitochondrial, ...
Authors:Kuglstatter, A, Joseph, C, Benz, J.
Deposit date:2020-02-03
Release date:2020-06-24
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (2.77 Å)
Cite:Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors.
J.Med.Chem., 63, 2020
6XA2
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BU of 6xa2 by Molmil
Structure of the tirandamycin C-bound P450 monooxygenase TamI
Descriptor: (3E)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1R,3R,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}-2H-pyrrole-2,4(3H)-dione, PROTOPORPHYRIN IX CONTAINING FE, TamI
Authors:Newmister, S.A, Srivastava, K.R, Espinoza, R.V, Haatveit, K.C, Khatri, Y, Martini, R.M, Garcia-Borras, M, Podust, L.M, Houk, K.N, Sherman, D.H.
Deposit date:2020-06-03
Release date:2021-06-09
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.64 Å)
Cite:Molecular Basis of Iterative C─H Oxidation by TamI, a Multifunctional P450 monooxygenase from the Tirandamycin Biosynthetic Pathway.
Acs Catalysis, 10, 2020
6XA3
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BU of 6xa3 by Molmil
Structure of the ligand free P450 monooxygenase TamI
Descriptor: PROTOPORPHYRIN IX CONTAINING FE, TamI
Authors:Newmister, S.A, Srivastava, K.R, Espinoza, R.V, Haatveit, K.C, Khatri, Y, Martini, R.M, Garcia-Borras, M, Podust, L.M, Houk, K.N, Sherman, D.H.
Deposit date:2020-06-03
Release date:2021-06-23
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.96 Å)
Cite:Molecular Basis of Iterative C─H Oxidation by TamI, a Multifunctional P450 monooxygenase from the Tirandamycin Biosynthetic Pathway.
Acs Catalysis, 10, 2020
1X8V
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BU of 1x8v by Molmil
Estriol-bound and ligand-free structures of sterol 14alpha-demethylase (CYP51)
Descriptor: Cytochrome P450 51, ESTRIOL, PROTOPORPHYRIN IX CONTAINING FE
Authors:Podust, L.M, Yermalitskaya, L.V, Lepesheva, G.I, Podust, V.N, Dalmasso, E.A, Waterman, M.R.
Deposit date:2004-08-18
Release date:2004-11-23
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Estriol Bound and Ligand-free Structures of Sterol 14alpha-Demethylase.
Structure, 12, 2004
1YQP
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BU of 1yqp by Molmil
T268N mutant cytochrome domain of flavocytochrome P450 BM3
Descriptor: Bifunctional P-450:NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Clark, J.P, Miles, C.S, Mowat, C.G, Walkinshaw, M.D, Reid, G.A, Daff, S.N, Chapman, S.K.
Deposit date:2005-02-02
Release date:2006-01-31
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The role of Thr268 and Phe393 in cytochrome P450 BM3.
J.Inorg.Biochem., 100, 2006
1YRD
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BU of 1yrd by Molmil
X-ray crystal structure of PERDEUTERATED Cytochrome P450cam
Descriptor: CAMPHOR, Cytochrome P450-cam, POTASSIUM ION, ...
Authors:Meilleur, F, Dauvergne, M.-T, Schlichting, I, Myles, D.A.A.
Deposit date:2005-02-03
Release date:2005-02-15
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Production and X-ray crystallographic analysis of fully deuterated cytochrome P450cam.
Acta Crystallogr.,Sect.D, 61, 2005
1YQO
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BU of 1yqo by Molmil
T268A mutant heme domain of flavocytochrome P450 BM3
Descriptor: Bifunctional P-450:NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Clark, J.P, Miles, C.S, Mowat, C.G, Walkinshaw, M.D, Reid, G.A, Daff, S.N, Chapman, S.K.
Deposit date:2005-02-02
Release date:2006-01-31
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The role of Thr268 and Phe393 in cytochrome P450 BM3.
J.Inorg.Biochem., 100, 2006
1Z8P
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BU of 1z8p by Molmil
Ferrous dioxygen complex of the A245S cytochrome P450eryF
Descriptor: 6-DEOXYERYTHRONOLIDE B, 6-deoxyerythronolide B hydroxylase, OXYGEN MOLECULE, ...
Authors:Poulos, T.L, Nagano, S.
Deposit date:2005-03-31
Release date:2005-04-12
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal structures of the ferrous dioxygen complex of wild-type cytochrome P450eryF and its mutants, A245S and A245T: investigation of the proton transfer system in P450eryF.
J.Biol.Chem., 280, 2005
1ZOA
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BU of 1zoa by Molmil
Crystal Structure Of A328V Mutant Of The Heme Domain Of P450Bm-3 With N-Palmitoylglycine
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Bifunctional P-450:NADPH-P450 reductase, GLYCEROL, ...
Authors:Hegda, A, Chen, B, Haines, D.C, Bondlela, M, Mullin, D, Graham, S.E, Tomchick, D.R, Machius, M, Peterson, J.A.
Deposit date:2005-05-12
Release date:2006-08-01
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:A single active-site mutation of P450BM-3 dramatically enhances substrate binding and rate of product formation.
Biochemistry, 50, 2011
6YCH
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BU of 6ych by Molmil
Crystal structure of GcoA T296A bound to guaiacol
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Aromatic O-demethylase, cytochrome P450 subunit, ...
Authors:Mallinson, S.J.B, Hinchen, D.J, Ellis, E.S, DuBois, J.L, Beckham, G.T, McGeehan, J.E.
Deposit date:2020-03-18
Release date:2021-02-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes.
Jacs Au, 1, 2021
6YCK
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BU of 6yck by Molmil
Crystal structure of GcoA T296A bound to p-vanillin
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-hydroxy-3-methoxybenzaldehyde, Aromatic O-demethylase, ...
Authors:Hinchen, D.J, Mallinson, S.J.B, Allen, M.D, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E.
Deposit date:2020-03-18
Release date:2021-02-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes.
Jacs Au, 1, 2021
6YCJ
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BU of 6ycj by Molmil
Crystal structure of GcoA T296S bound to guaiacol
Descriptor: Aromatic O-demethylase, cytochrome P450 subunit, Guaiacol, ...
Authors:Mallinson, S.J.B, Hinchen, D.J, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E.
Deposit date:2020-03-18
Release date:2021-02-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes.
Jacs Au, 1, 2021
6YCP
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BU of 6ycp by Molmil
Crystal structure of GcoA F169V bound to o-vanillin
Descriptor: 2-(hydroxymethyl)-6-methoxy-phenol, Aromatic O-demethylase, cytochrome P450 subunit, ...
Authors:Hinchen, D.J, Mallinson, S.J.B, Allen, M.D, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E.
Deposit date:2020-03-18
Release date:2021-02-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes.
Jacs Au, 1, 2021
6YCT
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BU of 6yct by Molmil
Crystal structure of GcoA F169A_T296S bound to p-vanillin
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-hydroxy-3-methoxybenzaldehyde, Cytochrome P450, ...
Authors:Hinchen, D.J, Mallinson, S.J.B, Allen, M.D, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E.
Deposit date:2020-03-19
Release date:2021-02-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes.
Jacs Au, 1, 2021
6YCM
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BU of 6ycm by Molmil
Crystal structure of GcoA T296S bound to p-vanillin
Descriptor: 4-hydroxy-3-methoxybenzaldehyde, Aromatic O-demethylase, cytochrome P450 subunit, ...
Authors:Mallinson, S.J.B, Hinchen, D.J, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E.
Deposit date:2020-03-18
Release date:2021-02-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes.
Jacs Au, 1, 2021
6YCN
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BU of 6ycn by Molmil
Crystal structure of GcoA F169A bound to o-vanillin
Descriptor: 2-(hydroxymethyl)-6-methoxy-phenol, Aromatic O-demethylase, cytochrome P450 subunit, ...
Authors:Hinchen, D.J, Mallinson, S.J.B, Allen, M.D, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E.
Deposit date:2020-03-18
Release date:2021-02-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes.
Jacs Au, 1, 2021
6YCI
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BU of 6yci by Molmil
Crystal structure of GcoA T296G bound to guaiacol
Descriptor: Aromatic O-demethylase, cytochrome P450 subunit, Guaiacol, ...
Authors:Hinchen, D.J, Mallinson, S.J.B, Allen, M.D, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E.
Deposit date:2020-03-18
Release date:2021-02-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes.
Jacs Au, 1, 2021
6YCL
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BU of 6ycl by Molmil
Crystal structure of GcoA T296G bound to p-vanillin
Descriptor: 4-hydroxy-3-methoxybenzaldehyde, Aromatic O-demethylase, cytochrome P450 subunit, ...
Authors:Hinchen, D.J, Mallinson, S.J.B, Allen, M.D, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E.
Deposit date:2020-03-18
Release date:2021-02-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes.
Jacs Au, 1, 2021
6YCO
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BU of 6yco by Molmil
Crystal structure of GcoA F169S bound to o-vanillin
Descriptor: 2-(hydroxymethyl)-6-methoxy-phenol, Aromatic O-demethylase, cytochrome P450 subunit, ...
Authors:Hinchen, D.J, Mallinson, S.J.B, Allen, M.D, Ellis, E.S, Beckham, G.T, DuBois, J.L, McGeehan, J.E.
Deposit date:2020-03-18
Release date:2021-02-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Engineering a Cytochrome P450 for Demethylation of Lignin-Derived Aromatic Aldehydes.
Jacs Au, 1, 2021
1Z8Q
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BU of 1z8q by Molmil
Ferrous dioxygen complex of the A245T cytochrome P450eryF
Descriptor: 6-DEOXYERYTHRONOLIDE B, 6-deoxyerythronolide B hydroxylase, OXYGEN MOLECULE, ...
Authors:Nagano, S, Cupp-Vickery, J.R, Poulos, T.L.
Deposit date:2005-03-31
Release date:2005-04-12
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structures of the ferrous dioxygen complex of wild-type cytochrome P450eryF and its mutants, A245S and A245T: investigation of the proton transfer system in P450eryF.
J.Biol.Chem., 280, 2005
1Z11
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BU of 1z11 by Molmil
Crystal Structure of Human Microsomal P450 2A6 with Methoxsalen Bound
Descriptor: METHOXSALEN, PROTOPORPHYRIN IX CONTAINING FE, cytochrome P450, ...
Authors:Yano, J.K, Hsu, M.H, Griffin, K.J, Stout, C.D, Johnson, E.F.
Deposit date:2005-03-02
Release date:2005-08-16
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structures of human microsomal cytochrome P450 2A6 complexed with coumarin and methoxsalen
Nat.Struct.Mol.Biol., 12, 2005
1Z8O
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BU of 1z8o by Molmil
Ferrous dioxygen complex of the wild-type cytochrome P450eryF
Descriptor: 6-DEOXYERYTHRONOLIDE B, 6-deoxyerythronolide B hydroxylase, OXYGEN MOLECULE, ...
Authors:Nagano, S, Cupp-Vickery, J.R, Poulos, T.L.
Deposit date:2005-03-31
Release date:2005-04-12
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Crystal structures of the ferrous dioxygen complex of wild-type cytochrome P450eryF and its mutants, A245S and A245T: investigation of the proton transfer system in P450eryF.
J.Biol.Chem., 280, 2005

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