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4XRY
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BU of 4xry by Molmil
Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex
Descriptor: (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Johnson, E.F, Fan, Y.
Deposit date:2015-01-21
Release date:2015-05-20
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
4XRZ
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BU of 4xrz by Molmil
Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex
Descriptor: (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, GLYCEROL, ...
Authors:Johnson, E.F, Fan, Y.
Deposit date:2015-01-21
Release date:2015-05-20
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
5W0C
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BU of 5w0c by Molmil
Cytochrome P450 (CYP) 2C9 TCA007 Inhibitor Complex
Descriptor: Cytochrome P450 2C9, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Johnson, E.F, Hsu, M.-H.
Deposit date:2017-05-30
Release date:2017-09-13
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Determinants of the Inhibition of DprE1 and CYP2C9 by Antitubercular Thiophenes.
Angew. Chem. Int. Ed. Engl., 56, 2017
4WNT
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BU of 4wnt by Molmil
Human Cytochrome P450 2D6 Ajmalicine Complex
Descriptor: Ajmalicine, Cytochrome P450 2D6, 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 (2.6 Å)
Cite:Contributions of Ionic Interactions and Protein Dynamics to Cytochrome P450 2D6 (CYP2D6) Substrate and Inhibitor Binding.
J.Biol.Chem., 290, 2015
4WNW
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BU of 4wnw by Molmil
Human Cytochrome P450 2D6 Thioridazine Complex
Descriptor: 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine, Cytochrome P450 2D6, NICKEL (II) ION, ...
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 (3.299 Å)
Cite:Contributions of Ionic Interactions and Protein Dynamics to Cytochrome P450 2D6 (CYP2D6) Substrate and Inhibitor Binding.
J.Biol.Chem., 290, 2015
8SPD
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BU of 8spd by Molmil
Cytochrome P450 (CYP) 3A4 crystallized with clotrimazole
Descriptor: 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE
Authors:Hsu, M.H, Johnson, E.F.
Deposit date:2023-05-02
Release date:2023-10-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Differential Effects of Clotrimazole on X-Ray Crystal Structures of Human Cytochromes P450 3A5 and 3A4.
Drug Metab.Dispos., 51, 2023
8SG5
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BU of 8sg5 by Molmil
Cytochrome P450 (CYP) 3A5 crystallized with clotrimazole
Descriptor: 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Cytochrome P450 3A5, DODECYL NONA ETHYLENE GLYCOL ETHER, ...
Authors:Hsu, M.H, Johnson, E.F.
Deposit date:2023-04-11
Release date:2023-10-11
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Differential Effects of Clotrimazole on X-Ray Crystal Structures of Human Cytochromes P450 3A5 and 3A4.
Drug Metab.Dispos., 51, 2023
6C93
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BU of 6c93 by Molmil
Effects of the E310A Mutation of Cytochrome P450 4B1 (CYP4B1) on n-Octane binding and Heme Ruffling
Descriptor: Cytochrome P450 4B1, N-OCTANE, PROTOPORPHYRIN IX CONTAINING FE
Authors:Hsu, M.-H, Johnson, E.F.
Deposit date:2018-01-25
Release date:2018-06-20
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.674 Å)
Cite:Noncovalent interactions dominate dynamic heme distortion in cytochrome P450 4B1.
J. Biol. Chem., 293, 2018
6C94
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BU of 6c94 by Molmil
Structure Of Cytochrome P450 4B1 (CYP4B1) Complexed with the Inhibitor HET0016
Descriptor: Cytochrome P450 4B1, N-(4-butyl-2-methylphenyl)-N'-hydroxyimidoformamide, PROTOPORPHYRIN IX CONTAINING FE
Authors:Hsu, M.-H, Johnson, E.F.
Deposit date:2018-01-25
Release date:2018-06-20
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:Noncovalent interactions dominate dynamic heme distortion in cytochrome P450 4B1.
J. Biol. Chem., 293, 2018
7SV2
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BU of 7sv2 by Molmil
Human Cytochrome P450 (CYP) 3A5 ternary complex with azamulin
Descriptor: (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate, Cytochrome P450 3A5, PROTOPORPHYRIN IX CONTAINING FE
Authors:Hsu, M, Johnson, E.F.
Deposit date:2021-11-18
Release date:2022-05-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Structural characterization of the homotropic cooperative binding of azamulin to human cytochrome P450 3A5.
J.Biol.Chem., 298, 2022
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
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
6MJM
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BU of 6mjm by Molmil
Substrate Free Cytochrome P450 3A5 (CYP3A5)
Descriptor: Cytochrome P450 3A5, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE
Authors:Hsu, M.H, Johnson, E.F.
Deposit date:2018-09-21
Release date:2019-04-03
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Active-site differences between substrate-free and ritonavir-bound cytochrome P450 (CYP) 3A5 reveal plasticity differences between CYP3A5 and CYP3A4.
J.Biol.Chem., 294, 2019
1N6B
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BU of 1n6b by Molmil
Microsomal Cytochrome P450 2C5/3LVdH Complex with a dimethyl derivative of sulfaphenazole
Descriptor: 4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)BENZENESULFONAMIDE, Cytochrome P450 2C5, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Wester, M.R, Johnson, E.F, Marques-Soares, C, Dansette, P.M, Mansuy, D, Stout, C.D.
Deposit date:2002-11-09
Release date:2003-06-03
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure of a Substrate Complex of Mammalian Cytochrome P450 2C5 at 2.3 A Resolution: Evidence for Multiple Substrate Binding Modes
Biochemistry, 42, 2003
3TDA
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BU of 3tda by Molmil
Competitive replacement of thioridazine by prinomastat in crystals of cytochrome P450 2D6
Descriptor: Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, Prinomastat, ...
Authors:Wang, A, Stout, C.D, Johnson, E.F.
Deposit date:2011-08-10
Release date:2012-08-15
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.67 Å)
Cite:Contributions of Ionic Interactions and Protein Dynamics to Cytochrome P450 2D6 (CYP2D6) Substrate and Inhibitor Binding.
J.Biol.Chem., 290, 2015
3TBG
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BU of 3tbg by Molmil
Human cytochrome P450 2D6 with two thioridazines bound in active site
Descriptor: 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine, Cytochrome P450 2D6, GLYCEROL, ...
Authors:Wang, A, Stout, C.D, Johnson, E.F.
Deposit date:2011-08-05
Release date:2012-08-08
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Contributions of Ionic Interactions and Protein Dynamics to Cytochrome P450 2D6 (CYP2D6) Substrate and Inhibitor Binding.
J.Biol.Chem., 290, 2015
1DT6
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BU of 1dt6 by Molmil
STRUCTURE OF MAMMALIAN CYTOCHROME P450 2C5
Descriptor: CYTOCHROME P450 2C5, PROTOPORPHYRIN IX CONTAINING FE, SAMARIUM (III) ION, ...
Authors:Williams, P.A, Cosme, J, Sridhar, V, Johnson, E.F, McRee, D.E.
Deposit date:2000-01-11
Release date:2000-09-27
Last modified:2021-11-03
Method:X-RAY DIFFRACTION (3 Å)
Cite:Mammalian microsomal cytochrome P450 monooxygenase: structural adaptations for membrane binding and functional diversity.
Mol.Cell, 5, 2000
4GQS
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BU of 4gqs by Molmil
Structure of Human Microsomal Cytochrome P450 (CYP) 2C19
Descriptor: (4-hydroxy-3,5-dimethylphenyl)(2-methyl-1-benzofuran-3-yl)methanone, Cytochrome P450 2C19, GLYCEROL, ...
Authors:Reynald, R.L, Sansen, S, Stout, C.D, Johnson, E.F.
Deposit date:2012-08-23
Release date:2012-11-14
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.87 Å)
Cite:Structural Characterization of Human Cytochrome P450 2C19: ACTIVE SITE DIFFERENCES BETWEEN P450s 2C8, 2C9, AND 2C19.
J.Biol.Chem., 287, 2012
4IQ6
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BU of 4iq6 by Molmil
Gsk-3beta with inhibitor 6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
Descriptor: 6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine, Glycogen synthase kinase-3 beta
Authors:Tong, Y, Stewart, K.D, Florjancic, A.S, Harlan, J.E, Merta, P.J, Przytulinska, M, Soni, N, Swinger, K.S, Zhu, H, Johnson, E.F, Shoemaker, A.R, Penning, T.D.
Deposit date:2013-01-10
Release date:2013-04-24
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (3.12 Å)
Cite:Azaindole-Based Inhibitors of Cdc7 Kinase: Impact of the Pre-DFG Residue, Val 195.
ACS Med Chem Lett, 4, 2013
3PM0
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BU of 3pm0 by Molmil
Structural Characterization of the Complex between Alpha-Naphthoflavone and Human Cytochrome P450 1B1 (CYP1B1)
Descriptor: 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE, Cytochrome P450 1B1, PROTOPORPHYRIN IX CONTAINING FE
Authors:Wang, A, Stout, C.D, Johnson, E.F.
Deposit date:2010-11-15
Release date:2010-12-08
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structural Characterization of the Complex between {alpha}-Naphthoflavone and Human Cytochrome P450 1B1.
J.Biol.Chem., 286, 2011
3QM4
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BU of 3qm4 by Molmil
Human Cytochrome P450 (CYP) 2D6 - Prinomastat Complex
Descriptor: Cytochrome P450 2D6, NICKEL (II) ION, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Wang, A, Stout, C.D, Johnson, E.F.
Deposit date:2011-02-03
Release date:2012-02-15
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Crystal Structure of Human Cytochrome P450 2D6 with Prinomastat Bound.
J.Biol.Chem., 287, 2012
5TFU
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BU of 5tfu by Molmil
Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex
Descriptor: (4S,6R)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Hsu, M.H, Johnson, E.F.
Deposit date:2016-09-26
Release date:2017-01-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017
5T6Q
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BU of 5t6q by Molmil
Structure of cytochrome P450 4B1 (CYP4B1) complexed with octane: An n-Alkane and fatty acid omega-hydroxylase with a covalently bound heme
Descriptor: Cytochrome P450 4B1, N-OCTANE, PROTOPORPHYRIN IX CONTAINING FE
Authors:Hsu, M, Johnson, E.F.
Deposit date:2016-09-01
Release date:2017-02-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.701 Å)
Cite:The Crystal Structure of Cytochrome P450 4B1 (CYP4B1) Monooxygenase Complexed with Octane Discloses Several Structural Adaptations for omega-Hydroxylation.
J. Biol. Chem., 292, 2017
5TFT
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BU of 5tft by Molmil
Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex
Descriptor: (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ...
Authors:Hsu, M.H, Johnson, E.F.
Deposit date:2016-09-26
Release date:2017-01-11
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017
5VEU
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BU of 5veu by Molmil
Human Cytochrome P450 3A5 (CYP3A5)
Descriptor: Cytochrome P450 3A5, PROTOPORPHYRIN IX CONTAINING FE, RITONAVIR
Authors:Hsu, M.-H, Johnson, E.F.
Deposit date:2017-04-05
Release date:2017-11-15
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.91 Å)
Cite:The X-Ray Crystal Structure of the Human Mono-Oxygenase Cytochrome P450 3A5-Ritonavir Complex Reveals Active Site Differences between P450s 3A4 and 3A5.
Mol. Pharmacol., 93, 2018

 

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