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2CIB
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BU of 2cib by Molmil
High throughput screening and x-ray crystallography assisted evaluation of small molecule scaffolds for CYP51 inhibitors
Descriptor: (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE, CYTOCHROME P450 51, PROTOPORPHYRIN IX CONTAINING FE
Authors:Podust, L.M, Kim, Y, Yermalitskaya, L.V, Von Kries, J.P, Waterman, M.R.
Deposit date:2006-03-17
Release date:2007-07-03
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Small Molecule Scaffolds for Cyp51 Inhibitors Identified by High Throughput Screening and Defined by X-Ray Crystallography
Antimicrob.Agents Chemother., 51, 2007
2CI0
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BU of 2ci0 by Molmil
High throughput screening and x-ray crystallography assisted evaluation of small molecule scaffolds for CYP51 inhibitors
Descriptor: (2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE, CYTOCHROME P450 51, PROTOPORPHYRIN IX CONTAINING FE
Authors:Podust, L.M, Kim, Y, Yermalitskaya, L.V, Von Kries, J.P, Waterman, M.R.
Deposit date:2006-03-16
Release date:2007-07-03
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Small Molecule Scaffolds for Cyp51 Inhibitors Identified by High Throughput Screening and Defined by X-Ray Crystallography
Antimicrob.Agents Chemother., 51, 2007
2CD8
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BU of 2cd8 by Molmil
Crystal structure of YC-17-bound cytochrome P450 PikC (CYP107L1)
Descriptor: 4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE, CYTOCHROME P450 MONOOXYGENASE, PROTOPORPHYRIN IX CONTAINING FE
Authors:Yermalitskaya, L.I, Kim, Y, Sherman, D.H, Waterman, M.R, Podust, L.M.
Deposit date:2006-01-20
Release date:2007-02-20
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The Structural Basis for Substrate Anchoring, Active Site Selectivity, and Product Formation by P450 Pikc from Streptomyces Venezuelae.
J.Biol.Chem., 281, 2006
2DKK
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BU of 2dkk by Molmil
Structure/Function studies of Cytochrome P450 158A1 from Streptomyces Coelicolor A3(2)
Descriptor: IMIDAZOLE, PROTOPORPHYRIN IX CONTAINING FE, cytochrome P450
Authors:Zhao, B.
Deposit date:2006-04-12
Release date:2007-04-17
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:Different binding modes of two flaviolin substrate molecules in cytochrome P450 158A1 (CYP158A1) compared to CYP158A2.
Biochemistry, 46, 2007
4WNV
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BU of 4wnv by Molmil
Human Cytochrome P450 2D6 Quinine Complex
Descriptor: Cytochrome P450 2D6, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Wang, A, Stout, C.D, Johnson, E.F.
Deposit date:2014-10-14
Release date:2015-01-14
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Contributions of Ionic Interactions and Protein Dynamics to Cytochrome P450 2D6 (CYP2D6) Substrate and Inhibitor Binding.
J.Biol.Chem., 290, 2015
4WPD
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BU of 4wpd by Molmil
X-ray Crystal Structure of CYP119 complexed with 4-(4-flourophenyl)-1H-imidazole
Descriptor: 4-(4-fluorophenyl)-1H-imidazole, Cytochrome P450 119, PROTOPORPHYRIN IX CONTAINING FE
Authors:Madrona, Y.
Deposit date:2014-10-17
Release date:2015-02-18
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:TWO DIMENTIONAL NMR AND X-RAY ANALYSIS OF CYP119 LIGAND DEPENDENT CONFORMATIONAL DYNAMICS
To Be Published
4WMZ
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BU of 4wmz by Molmil
S. cerevisiae CYP51 complexed with fluconazole in the active site
Descriptor: 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE
Authors:Sagatova, A, Keniya, M.V, Wilson, R, Wilbanks, S.M, Monk, B.C, Tyndall, J.D.A.
Deposit date:2014-10-09
Release date:2015-07-01
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Structural Insights into Binding of the Antifungal Drug Fluconazole to Saccharomyces cerevisiae Lanosterol 14 alpha-Demethylase.
Antimicrob.Agents Chemother., 59, 2015
2FER
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BU of 2fer by Molmil
P450CAM from Pseudomonas putida reconstituted with manganic protoporphyrin IX
Descriptor: Cytochrome P450-cam, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING MN
Authors:von Koenig, K, Makris, T.M, Sligar, S.G, Schlichting, I.
Deposit date:2005-12-16
Release date:2006-03-14
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The status of high-valent metal oxo complexes in the P450 cytochromes.
J.Inorg.Biochem., 100, 2006
4WNU
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BU of 4wnu by Molmil
Human Cytochrome P450 2D6 Quinidine Complex
Descriptor: Cytochrome P450 2D6, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:Wang, A, Stout, C.D, Johnson, E.F.
Deposit date:2014-10-14
Release date:2015-01-14
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Contributions of Ionic Interactions and Protein Dynamics to Cytochrome P450 2D6 (CYP2D6) Substrate and Inhibitor Binding.
J.Biol.Chem., 290, 2015
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
7JW5
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BU of 7jw5 by Molmil
Crystal structure of WT-CYP199A4 in complex with 4-phenylbenzoic acid
Descriptor: CHLORIDE ION, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Lee, J.H.Z, Bruning, J.B, Bell, S.G.
Deposit date:2020-08-24
Release date:2021-09-01
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.526 Å)
Cite:Different Geometric Requirements for Cytochrome P450-Catalyzed Aliphatic Versus Aromatic Hydroxylation Results in Chemoselective Oxidation
Acs Catalysis, 12, 2022
4WQJ
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BU of 4wqj by Molmil
Crystal Structure of CYP119 from Sulfolobus acidocaldarius, Collected at 298K and Complexed with 4-(4-bromophenyl)-1H imidazole
Descriptor: 4-(4-bromophenyl)-1H-imidazole, Cytochrome P450 119, GLYCEROL, ...
Authors:Madrona, Y.
Deposit date:2014-10-22
Release date:2015-02-18
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:TWO DIMENSIONAL NMR AND X-RAY ANALYSIS OF CYP119 LIGAND-DEPENDENT CONFORMATIONAL DYNAMICS.
To Be Published
2FEU
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BU of 2feu by Molmil
P450CAM from Pseudomonas putida reconstituted with manganic protoporphyrin IX
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CAMPHOR, Cytochrome P450-cam, ...
Authors:von Koenig, K, Makris, T.M, Sligar, S.G, Schlichting, I.
Deposit date:2005-12-16
Release date:2006-03-14
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The status of high-valent metal oxo complexes in the P450 cytochromes.
J.Inorg.Biochem., 100, 2006
2FDW
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BU of 2fdw by Molmil
Crystal Structure Of Human Microsomal P450 2A6 with the inhibitor (5-(Pyridin-3-yl)furan-2-yl)methanamine bound
Descriptor: (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE, Cytochrome P450 2A6, PROTOPORPHYRIN IX CONTAINING FE
Authors:Yano, J.K, Stout, C.D, Johnson, E.F.
Deposit date:2005-12-14
Release date:2006-11-28
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Synthetic Inhibitors of Cytochrome P-450 2A6: Inhibitory Activity, Difference Spectra, Mechanism of Inhibition, and Protein Cocrystallization.
J.Med.Chem., 49, 2006
2FDU
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BU of 2fdu by Molmil
Microsomal P450 2A6 with the inhibitor N,N-Dimethyl(5-(pyridin-3-yl)furan-2-yl)methanamine bound
Descriptor: Cytochrome P450 2A6, N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Yano, J.K, Stout, C.D, Johnson, E.F.
Deposit date:2005-12-14
Release date:2006-11-28
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Synthetic Inhibitors of Cytochrome P-450 2A6: Inhibitory Activity, Difference Spectra, Mechanism of Inhibition, and Protein Cocrystallization.
J.Med.Chem., 49, 2006
7JXB
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BU of 7jxb by Molmil
The crystal structure of 4-(3'-methoxyphenyl)benzoic acid-bound CYP199A4
Descriptor: 3'-methoxy[1,1'-biphenyl]-4-carboxylic acid, CHLORIDE ION, Cytochrome P450, ...
Authors:Doherty, D.Z, Bell, S.G, Bruning, J.
Deposit date:2020-08-27
Release date:2022-03-09
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.655 Å)
Cite:Enabling Aromatic Hydroxylation in a Cytochrome P450 Monooxygenase Enzyme through Protein Engineering.
Chemistry, 28, 2022
4XE3
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BU of 4xe3 by Molmil
OleP, the cytochrome P450 epoxidase from Streptomyces antibioticus involved in Oleandomycin biosynthesis: functional analysis and crystallographic structure in complex with clotrimazole.
Descriptor: 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Cytochrome P-450, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Montemiglio, L.C, Parisi, G, Scaglione, A, Savino, C, Vallone, B.
Deposit date:2014-12-22
Release date:2015-11-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Functional analysis and crystallographic structure of clotrimazole bound OleP, a cytochrome P450 epoxidase from Streptomyces antibioticus involved in oleandomycin biosynthesis.
Biochim.Biophys.Acta, 1860, 2015
7KVS
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BU of 7kvs by Molmil
Human CYP3A4 bound to an inhibitor
Descriptor: 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ...
Authors:Sevrioukova, I.
Deposit date:2020-11-28
Release date:2021-01-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength.
Int J Mol Sci, 22, 2021
7KVI
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BU of 7kvi by Molmil
Human CYP3A4 bound to an inhibitor
Descriptor: Cytochrome P450 3A4, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Sevrioukova, I.
Deposit date:2020-11-28
Release date:2021-01-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength.
Int J Mol Sci, 22, 2021
2FDV
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BU of 2fdv by Molmil
Microsomal P450 2A6 with the inhibitor N-Methyl(5-(pyridin-3-yl)furan-2-yl)methanamine bound
Descriptor: 1,2-ETHANEDIOL, Cytochrome P450 2A6, N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE, ...
Authors:Yano, J.K, Stout, C.D, Johnson, E.F.
Deposit date:2005-12-14
Release date:2006-11-28
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Synthetic Inhibitors of Cytochrome P-450 2A6: Inhibitory Activity, Difference Spectra, Mechanism of Inhibition, and Protein Cocrystallization.
J.Med.Chem., 49, 2006
7KVJ
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BU of 7kvj by Molmil
Human CYP3A4 bound to an inhibitor
Descriptor: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2S)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
Authors:Sevrioukova, I.
Deposit date:2020-11-28
Release date:2021-01-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength.
Int J Mol Sci, 22, 2021
7KVQ
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BU of 7kvq by Molmil
Human CYP3A4 bound to an inhibitor
Descriptor: 1,2-ETHANEDIOL, Cytochrome P450 3A4, GLYCEROL, ...
Authors:Sevrioukova, I.
Deposit date:2020-11-28
Release date:2021-01-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength.
Int J Mol Sci, 22, 2021
7KVN
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BU of 7kvn by Molmil
Human CYP3A4 bound to an inhibitor
Descriptor: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
Authors:Sevrioukova, I.
Deposit date:2020-11-28
Release date:2021-01-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength.
Int J Mol Sci, 22, 2021
2F9Q
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BU of 2f9q by Molmil
Crystal Structure of Human Cytochrome P450 2D6
Descriptor: Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION
Authors:Rowland, P.
Deposit date:2005-12-06
Release date:2005-12-20
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (3.002 Å)
Cite:Crystal Structure of Human Cytochrome P450 2D6
J.Biol.Chem., 281, 2006
7KVH
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BU of 7kvh by Molmil
Human CYP3A4 bound to an inhibitor
Descriptor: Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
Authors:Sevrioukova, I.
Deposit date:2020-11-28
Release date:2021-01-20
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.791 Å)
Cite:Rational Design of CYP3A4 Inhibitors: A One-Atom Linker Elongation in Ritonavir-Like Compounds Leads to a Marked Improvement in the Binding Strength.
Int J Mol Sci, 22, 2021

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