6WFL
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![BU of 6wfl by Molmil](/molmil-images/mine/6wfl) | Camphor soaked P450cam D251E | Descriptor: | 5-EXO-HYDROXYCAMPHOR, Camphor 5-monooxygenase, POTASSIUM ION, ... | Authors: | Amaya, J.A, Poulos, T.L, Batabyal, D. | Deposit date: | 2020-04-03 | Release date: | 2020-07-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Proton Relay Network in the Bacterial P450s: CYP101A1 and CYP101D1. Biochemistry, 59, 2020
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6XZ9
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![BU of 6xz9 by Molmil](/molmil-images/mine/6xz9) | 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
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5MNS
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![BU of 5mns by Molmil](/molmil-images/mine/5mns) | Structural and functional characterization of OleP in complex with 6DEB in sodium formate | Descriptor: | 6-DEOXYERYTHRONOLIDE B, Cytochrome P-450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Parisi, G, Savino, C, Montemiglio, L.C, Vallone, B. | Deposit date: | 2016-12-13 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Substrate-induced conformational change in cytochrome P450 OleP. FASEB J., 33, 2019
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5MNV
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![BU of 5mnv by Molmil](/molmil-images/mine/5mnv) | |
5O4K
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![BU of 5o4k by Molmil](/molmil-images/mine/5o4k) | Crystal structure of P450 CYP121 in complex with compound 6b. | Descriptor: | 1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Levy, C.W. | Deposit date: | 2017-05-29 | Release date: | 2018-03-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation. J. Med. Chem., 60, 2017
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5OFQ
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5OG9
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![BU of 5og9 by Molmil](/molmil-images/mine/5og9) | The BM3 mutant WIFI-WC heme domain in complex with testosterone | Descriptor: | Bifunctional cytochrome P450/NADPH--P450 reductase, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Gamble, C, Munro, A.W, Leys, D. | Deposit date: | 2017-07-12 | Release date: | 2018-08-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Regio- and diastereoselective hydroxylation of steroids using P450-BM3: Readdressing the numbers problem in directed evolution To Be Published
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5OMU
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![BU of 5omu by Molmil](/molmil-images/mine/5omu) | Crystal structure of Amycolatopsis cytochrome P450 GcoA in complex with syringol | Descriptor: | 2,6-dimethoxyphenol, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Mallinson, S.J.B, Johnson, C.W, Neidle, E.L, Beckham, G.T, McGeehan, J.E. | Deposit date: | 2017-08-01 | Release date: | 2018-07-04 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion. Nat Commun, 9, 2018
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5OP9
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![BU of 5op9 by Molmil](/molmil-images/mine/5op9) | The crystal structure of P450 CYP121 in complex with lead compound 7e | Descriptor: | 4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Levy, C.W. | Deposit date: | 2017-08-09 | Release date: | 2018-03-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.455 Å) | Cite: | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation. J. Med. Chem., 60, 2017
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5NCB
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![BU of 5ncb by Molmil](/molmil-images/mine/5ncb) | Crystal structure of Amycolatopsis cytochrome P450 GcoA in complex with guaiacol. | Descriptor: | Cytochrome P450, Guaiacol, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Mallinson, S.J.B, Johnson, C.W, Neidle, E.L, Beckham, G.T, McGeehan, J.E. | Deposit date: | 2017-03-03 | Release date: | 2018-07-04 | Last modified: | 2022-03-30 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion. Nat Commun, 9, 2018
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5O4L
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![BU of 5o4l by Molmil](/molmil-images/mine/5o4l) | Crystal structure of P450 CYP121 in complex with compound 6a. | Descriptor: | 1-[(4-fluorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Levy, C.W. | Deposit date: | 2017-05-29 | Release date: | 2018-03-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation. J. Med. Chem., 60, 2017
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5OPA
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![BU of 5opa by Molmil](/molmil-images/mine/5opa) | The crystal structure of P450 CYP121 in complex with lead compound 7b | Descriptor: | 3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole, DI(HYDROXYETHYL)ETHER, Mycocyclosin synthase, ... | Authors: | Levy, C.W. | Deposit date: | 2017-08-09 | Release date: | 2018-03-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.345 Å) | Cite: | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation. J. Med. Chem., 60, 2017
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5OMS
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![BU of 5oms by Molmil](/molmil-images/mine/5oms) | Crystal structure of Amycolatopsis cytochrome P450 GcoA in complex with guaethol. | Descriptor: | 2-ethoxyphenol, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Mallinson, S.J.B, Johnson, C.W, Neidle, E.L, Beckham, G.T, McGeehan, J.E. | Deposit date: | 2017-08-01 | Release date: | 2018-07-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion. Nat Commun, 9, 2018
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5OMR
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![BU of 5omr by Molmil](/molmil-images/mine/5omr) | Crystal structure of Amycolatopsis cytochrome P450 GcoA in complex with vanillin. | Descriptor: | 4-hydroxy-3-methoxybenzaldehyde, GcoA, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Mallinson, S.J.B, Johnson, C.W, Neidle, E.L, Beckham, G.T, McGeehan, J.E. | Deposit date: | 2017-08-01 | Release date: | 2018-07-04 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion. Nat Commun, 9, 2018
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5NWS
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![BU of 5nws by Molmil](/molmil-images/mine/5nws) | Crystal structure of saAcmM involved in actinomycin biosynthesis | Descriptor: | GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, TETRAETHYLENE GLYCOL, ... | Authors: | Driller, R, Semsary, S, Crnovicic, I, Vater, J, Keller, U, Loll, B. | Deposit date: | 2017-05-08 | Release date: | 2018-01-24 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.227 Å) | Cite: | Ketonization of Proline Residues in the Peptide Chains of Actinomycins by a 4-Oxoproline Synthase. Chembiochem, 19, 2018
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5TFU
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![BU of 5tfu by Molmil](/molmil-images/mine/5tfu) | 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
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5TE8
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![BU of 5te8 by Molmil](/molmil-images/mine/5te8) | Crystal structure of the midazolam-bound human CYP3A4 | Descriptor: | 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I, Poulos, T. | Deposit date: | 2016-09-20 | Release date: | 2016-12-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural basis for regiospecific midazolam oxidation by human cytochrome P450 3A4. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5T6Q
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5TFT
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![BU of 5tft by Molmil](/molmil-images/mine/5tft) | 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
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5TL8
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![BU of 5tl8 by Molmil](/molmil-images/mine/5tl8) | Naegleria fowleri CYP51-posaconazole complex | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, POSACONAZOLE, ... | Authors: | Podust, L.M, Jennings, G, Calvet-Alvarez, C, Debnath, A. | Deposit date: | 2016-10-10 | Release date: | 2017-10-11 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Structure of the Naegleria fowleri CYP51 at 1.7 Angstroms resolution To be published
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5U6W
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![BU of 5u6w by Molmil](/molmil-images/mine/5u6w) | The crystal structure of 4-methylaminobenzoate-bound CYP199A4 | Descriptor: | 4-(methylamino)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | Authors: | Coleman, T, Bruning, J.B, Bell, S.G. | Deposit date: | 2016-12-09 | Release date: | 2018-06-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.644 Å) | Cite: | Cytochrome P450 CYP199A4 from Rhodopseudomonas palustris Catalyzes Heteroatom Dealkylations, Sulfoxidation, and Amide and Cyclic Hemiacetal Formation Acs Catalysis, 8, 2018
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5UCW
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5UFG
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![BU of 5ufg by Molmil](/molmil-images/mine/5ufg) | Crystal Structure of CYP2B6 (Y226H/K262R/I114V) in complex with myrtenyl bromide | Descriptor: | (1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B6, ... | Authors: | Shah, M.B, Halpert, J.R. | Deposit date: | 2017-01-04 | Release date: | 2017-04-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Halogen-pi Interactions in the Cytochrome P450 Active Site: Structural Insights into Human CYP2B6 Substrate Selectivity. ACS Chem. Biol., 12, 2017
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5UEC
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![BU of 5uec by Molmil](/molmil-images/mine/5uec) | Crystal Structure of CYP2B6 (Y226H/K262R) in complex with myrtenyl bromide. | Descriptor: | (1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B6, ... | Authors: | Shah, M.B, Halpert, J.R. | Deposit date: | 2016-12-30 | Release date: | 2017-04-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Halogen-pi Interactions in the Cytochrome P450 Active Site: Structural Insights into Human CYP2B6 Substrate Selectivity. ACS Chem. Biol., 12, 2017
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5U6U
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![BU of 5u6u by Molmil](/molmil-images/mine/5u6u) | The crystal structure of 4-ethylthiobenzoate-bound CYP199A4 | Descriptor: | 4-(ethylsulfanyl)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | Authors: | Coleman, T, Bruning, J.B, Bell, S.G. | Deposit date: | 2016-12-08 | Release date: | 2018-06-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.786 Å) | Cite: | Cytochrome P450 CYP199A4 from Rhodopseudomonas palustris Catalyzes Heteroatom Dealkylations, Sulfoxidation, and Amide and Cyclic Hemiacetal Formation Acs Catalysis, 8, 2018
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