4UQH
 
 | | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide. | | Descriptor: | (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE, ... | | Authors: | Calvet, C.M, Vieira, D.F, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M. | | Deposit date: | 2014-06-23 | | Release date: | 2014-08-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | 4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency.
J.Med.Chem., 57, 2014
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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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7PQ1
 | | Ligand-free crystal structure of a staphylococcal orthologue of CYP134A1 | | Descriptor: | Cytochrome P450 protein, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Snee, M, Levy, C, Leys, D, Katariya, M, Munro, A.W. | | Deposit date: | 2021-09-15 | | Release date: | 2022-09-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with Cyclo-L-leucyl-L-leucine
To Be Published
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5OFQ
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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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7Q89
 | | OleP mutant G92W in complex with 6DEB | | Descriptor: | 6-DEOXYERYTHRONOLIDE B, Cytochrome P-450, FORMIC ACID, ... | | Authors: | Savino, C, Montemiglio, L.C, Vallone, B, Exertier, C, Freda, I, Gugole, E. | | Deposit date: | 2021-11-10 | | Release date: | 2022-01-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Point Mutations at a Key Site Alter the Cytochrome P450 OleP Structural Dynamics.
Biomolecules, 12, 2021
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7Q6X
 | | OleP mutant S240Y in complex with 6DEB | | Descriptor: | 6-DEOXYERYTHRONOLIDE B, Cytochrome P-450, FORMIC ACID, ... | | Authors: | Savino, C, Montemiglio, L.C, Vallone, B, Exertier, C, Freda, I, Gugole, E. | | Deposit date: | 2021-11-09 | | Release date: | 2022-01-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Point Mutations at a Key Site Alter the Cytochrome P450 OleP Structural Dynamics.
Biomolecules, 12, 2021
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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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7Q6R
 | | OleP mutant E89Y in complex with 6DEB | | Descriptor: | 6-DEOXYERYTHRONOLIDE B, Cytochrome P-450, FORMIC ACID, ... | | Authors: | Savino, C, Montemiglio, L.C, Vallone, B, Exertier, C, Freda, I, Gugole, E. | | Deposit date: | 2021-11-09 | | Release date: | 2022-01-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Point Mutations at a Key Site Alter the Cytochrome P450 OleP Structural Dynamics.
Biomolecules, 12, 2021
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7Q9E
 | | CYP106A1 | | Descriptor: | COBALT (II) ION, Cytochrome P450, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Carius, Y, Hutter, M, Kiss, F, Bernhardt, R, Lancaster, C.R.D. | | Deposit date: | 2021-11-12 | | Release date: | 2022-10-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural comparison of the cytochrome P450 enzymes CYP106A1 and CYP106A2 provides insight into their differences in steroid conversion.
Febs Lett., 596, 2022
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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
 | | 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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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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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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8CPP
 | | CRYSTAL STRUCTURES OF CYTOCHROME P450-CAM COMPLEXED WITH CAMPHANE, THIOCAMPHOR, AND ADAMANTANE: FACTORS CONTROLLING P450 SUBSTRATE HYDROXYLATION | | Descriptor: | CYTOCHROME P450CAM, PROTOPORPHYRIN IX CONTAINING FE, THIOCAMPHOR | | Authors: | Raag, R, Poulos, T.L. | | Deposit date: | 1990-05-18 | | Release date: | 1991-07-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structures of cytochrome P-450CAM complexed with camphane, thiocamphor, and adamantane: factors controlling P-450 substrate hydroxylation.
Biochemistry, 30, 1991
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8C9I
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8CKN
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8DL4
 | | S. CEREVISIAE CYP51 COMPLEXED WITH Courmarin-containing INHIBITOR | | Descriptor: | 7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-2-oxo-2H-1-benzopyran-3-carboxamide, Lanosterol 14-alpha demethylase, PENTAETHYLENE GLYCOL, ... | | Authors: | Ruma, Y.N, Keniya, M.V, Tyndall, J.D, Monk, B.C. | | Deposit date: | 2022-07-06 | | Release date: | 2022-08-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | S. CEREVISIAE CYP51 COMPLEXED WITH Courmarin-containing INHIBITOR
To Be Published
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8D39
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8D1C
 | | Crystal structure of T252E-CYP199A4 in complex with 4-(Trifluoromethoxy)benzoic acid | | Descriptor: | 4-(trifluoromethoxy)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | | Authors: | Lee, J.H.Z, Bruning, J.B, Bell, S.G. | | Deposit date: | 2022-05-27 | | Release date: | 2023-03-01 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Selective Oxidations Using a Cytochrome P450 Enzyme Variant Driven with Surrogate Oxygen Donors and Light.
Chemistry, 28, 2022
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8D8P
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8DYC
 | | Human CYP3A4 bound to a substrate | | Descriptor: | 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione, Cytochrome P450 3A4, GLYCEROL, ... | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2022-08-04 | | Release date: | 2022-10-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal Structure of CYP3A4 Complexed with Fluorol Identifies the Substrate Access Channel as a High-Affinity Ligand Binding Site.
Int J Mol Sci, 23, 2022
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6DAA
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2018-05-01 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4.
Biochemistry, 58, 2019
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6DAJ
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, GLUTAMINE, GLYCEROL, ... | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2018-05-01 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4.
Biochemistry, 58, 2019
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6DAB
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2018-05-01 | | Release date: | 2019-04-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4.
Biochemistry, 58, 2019
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