7NQN
| Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 14 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine, CHLORIDE ION, ... | Authors: | Selvam, I.R. | Deposit date: | 2021-03-01 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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8D39
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4MM0
| Crystal Structure Analysis of the Putative Thioether Synthase SgvP Involved in the Tailoring Step of Griseoviridin | Descriptor: | P450-like monooxygenase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Zhang, H, Huang, L, Yi, M, Cai, T, Zhang, H. | Deposit date: | 2013-09-07 | Release date: | 2014-09-17 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural Analysis of SgvP: a Putative Thioether Synthase Involved in the Tailoring Step of Griseoviridin To be Published
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4NY4
| Crystal structure of CYP3A4 in complex with an inhibitor | Descriptor: | (8R)-3,3-difluoro-8-[4-fluoro-3-(pyridin-3-yl)phenyl]-8-(4-methoxy-3-methylphenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Branden, G, Sjogren, T, Xue, Y. | Deposit date: | 2013-12-10 | Release date: | 2014-08-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Structure-based ligand design to overcome CYP inhibition in drug discovery projects. Drug Discov Today, 19, 2014
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4NZ2
| Crystal structure of CYP2C9 in complex with an inhibitor | Descriptor: | (2R)-N-{4-[(3-bromophenyl)sulfonyl]-2-chlorophenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide, Cytochrome P450 2C9, GLYCEROL, ... | Authors: | Branden, G, Sjogren, T, Xue, Y. | Deposit date: | 2013-12-11 | Release date: | 2014-08-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Structure-based ligand design to overcome CYP inhibition in drug discovery projects. Drug Discov Today, 19, 2014
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4NKV
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4NKZ
| Human steroidogenic cytochrome P450 17A1 mutant A105L with substrate 17alpha-hydroxypregnenolone | Descriptor: | (3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one, PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase | Authors: | Scott, E.E, Petrunak, E.M. | Deposit date: | 2013-11-13 | Release date: | 2014-10-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.003 Å) | Cite: | Structures of Human Steroidogenic Cytochrome P450 17A1 with Substrates. J.Biol.Chem., 289, 2014
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4O4P
| Structure of P450 BM3 A82F F87V in complex with S-omeprazol | Descriptor: | 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole, Bifunctional P-450/NADPH-P450 reductase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Leys, D. | Deposit date: | 2013-12-19 | Release date: | 2014-01-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Human P450-like oxidation of diverse proton pump inhibitor drugs by 'gatekeeper' mutants of flavocytochrome P450 BM3. Biochem.J., 460, 2014
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4NKX
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4NKY
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4OQR
| Structure of a CYP105AS1 mutant in complex with compactin | Descriptor: | CYP105AS1, Mevastatin, Compactin, ... | Authors: | Leys, D. | Deposit date: | 2014-02-10 | Release date: | 2015-02-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Single-step fermentative production of the cholesterol-lowering drug pravastatin via reprogramming of Penicillium chrysogenum. Proc.Natl.Acad.Sci.USA, 112, 2015
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4OQS
| Crystal structure of CYP105AS1 | Descriptor: | CYP105AS1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Leys, D. | Deposit date: | 2014-02-10 | Release date: | 2015-02-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Single-step fermentative production of the cholesterol-lowering drug pravastatin via reprogramming of Penicillium chrysogenum. Proc.Natl.Acad.Sci.USA, 112, 2015
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4NKW
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6UW2
| Clotrimazole bound complex of Acanthamoeba castellanii CYP51 | Descriptor: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, GUANIDINE, Obtusifoliol 14alphademethylase, ... | Authors: | Sharma, V, Podust, L.M. | Deposit date: | 2019-11-04 | Release date: | 2020-10-21 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.92 Å) | Cite: | Domain-Swap Dimerization of Acanthamoeba castellanii CYP51 and a Unique Mechanism of Inactivation by Isavuconazole. Mol.Pharmacol., 98, 2020
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7WYG
| Crystal structure of P450BSbeta-L78I/Q85H/G290I variant in complex with palmitic acid. | Descriptor: | Cytochrome P450 152A1, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | Authors: | Li, F, He, C, Wang, X. | Deposit date: | 2022-02-16 | Release date: | 2022-12-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Biocatalytic Enantioselective beta-Hydroxylation of Unactivated C-H Bonds in Aliphatic Carboxylic Acids. Angew.Chem.Int.Ed.Engl., 61, 2022
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7WY4
| Structure of the CYP102A1 F87A Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in complex with Styrene | Descriptor: | (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, CHLORIDE ION, ... | Authors: | Suzuki, K, Stanfield, J.K, Shisaka, Y, Omura, K, Kasai, C, Sugimoto, H, Shoji, O. | Deposit date: | 2022-02-15 | Release date: | 2023-01-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | A Compound I Mimic Reveals the Transient Active Species of a Cytochrome P450 Enzyme: Insight into the Stereoselectivity of P450-Catalysed Oxidations. Angew.Chem.Int.Ed.Engl., 62, 2023
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7WY3
| Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 F87V Mutant Haem Domain with N-(5-Cyclohexyl)valeroyl-L-Phenylalanine in complex with Styrene | Descriptor: | (2~{S})-2-(5-cyclohexylpentanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, CHLORIDE ION, ... | Authors: | Suzuki, K, Stanfield, J.K, Shisaka, Y, Omura, K, Kasai, C, Sugimoto, H, Shoji, O. | Deposit date: | 2022-02-15 | Release date: | 2023-01-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A Compound I Mimic Reveals the Transient Active Species of a Cytochrome P450 Enzyme: Insight into the Stereoselectivity of P450-Catalysed Oxidations. Angew.Chem.Int.Ed.Engl., 62, 2023
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7WY2
| Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 F87A Mutant Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in complex with Styrene | Descriptor: | (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, CHLORIDE ION, ... | Authors: | Suzuki, K, Stanfield, J.K, Shisaka, Y, Omura, K, Kasai, C, Sugimoto, H, Shoji, O. | Deposit date: | 2022-02-15 | Release date: | 2023-01-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | A Compound I Mimic Reveals the Transient Active Species of a Cytochrome P450 Enzyme: Insight into the Stereoselectivity of P450-Catalysed Oxidations. Angew.Chem.Int.Ed.Engl., 62, 2023
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7WY1
| Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in complex with Styerene | Descriptor: | (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, Oxomolybdenum Mesoporphyrin IX, ... | Authors: | Suzuki, K, Stanfield, J.K, Shisaka, Y, Omura, K, Kasai, C, Sugimoto, H, Shoji, O. | Deposit date: | 2022-02-15 | Release date: | 2023-01-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A Compound I Mimic Reveals the Transient Active Species of a Cytochrome P450 Enzyme: Insight into the Stereoselectivity of P450-Catalysed Oxidations. Angew.Chem.Int.Ed.Engl., 62, 2023
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7XBO
| Crystal Structure of 10-dml-bound cytochrome P450 PikC with the unnatural amino acid p-Acetyl-L-Phenylalanine incorporated at position 238 | Descriptor: | (3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE, Cytochrome P450 monooxygenase PikC, DI(HYDROXYETHYL)ETHER, ... | Authors: | Li, G.B, Pan, Y.J, Li, S.Y, Gao, X. | Deposit date: | 2022-03-21 | Release date: | 2023-02-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | New mechanistic insight of cytochrome P450 PikC gained from site-specific mutagenesis by non-coding amino acids Nat Commun, 2023
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7XBN
| Crystal Structure of YC-17-bound cytochrome P450 PikC with the unnatural amino acid p-Acetyl-L-Phenylalanine incorporated at position 238 | 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 PikC, DI(HYDROXYETHYL)ETHER, ... | Authors: | Li, G.B, Pan, Y.J, Li, S.Y, Gao, X. | Deposit date: | 2022-03-21 | Release date: | 2023-02-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | New mechanistic insight of cytochrome P450 PikC gained from site-specific mutagenesis by non-coding amino acids Nat Commun, 2023
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7XBM
| Crystal Structure of cytochrome P450 PikC with the unnatural amino acid p-Acetyl-L-Phenylalanine incorporated at position 238 | Descriptor: | CACODYLATE ION, Cytochrome P450 monooxygenase PikC, DI(HYDROXYETHYL)ETHER, ... | Authors: | Li, G.B, Pan, Y.J, Li, S.Y, Gao, X. | Deposit date: | 2022-03-21 | Release date: | 2023-02-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal Structure of cytochrome P450 PikC with the unnatural amino acid p-Acetyl-L-Phenylalanine incorporated at position 238 Nat Commun, 2023
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7WZM
| Crystal structure of Cytochrome P450 184A1 from streptomyces avermitilis in complex with Oleic acid | Descriptor: | OLEIC ACID, PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 | Authors: | Kim, V.C, Kim, D.G, Lee, S.G, Lee, G.H, Lee, S.A, Kang, L.W. | Deposit date: | 2022-02-18 | Release date: | 2023-02-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Crystal structure of Cytochrome P450 184A1 from streptomyces avermitilis in complex with Oleic acid To Be Published
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7WZL
| Crystal structure of Cytochrome P450 184A1 from streptomyces avermitilis | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 | Authors: | Kim, V.C, Kim, D.G, Lee, S.G, Lee, G.H, Lee, S.A, Kang, L.W. | Deposit date: | 2022-02-18 | Release date: | 2023-02-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Crystal structure of Cytochrome P450 184A1 from streptomyces avermitilis To Be Published
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7X53
| cytochrome P450 monooxygenase | Descriptor: | Cytochrome P450 family protein, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Yan, Y, Zheng, C. | Deposit date: | 2022-03-03 | Release date: | 2023-03-08 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Structure of cytochrome P450 monooxygenase at 3.35 Angstroms resolution. To Be Published
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