8HNZ
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![BU of 8hnz by Molmil](/molmil-images/mine/8hnz) | Crystal structure of cytochrome P450 NasF5053 mutant E73S complexed with 6FCWP | Descriptor: | (3~{S},8~{a}~{S})-3-[(5-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, CALCIUM ION, Cytochrome P450-F5053, ... | Authors: | Ma, B.D, Tian, W, Qu, X, Kong, X.D. | Deposit date: | 2022-12-09 | Release date: | 2023-04-19 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Engineering the Substrate Specificity of a P450 Dimerase Enables the Collective Biosynthesis of Heterodimeric Tryptophan-Containing Diketopiperazines. Angew.Chem.Int.Ed.Engl., 62, 2023
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8HO0
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![BU of 8ho0 by Molmil](/molmil-images/mine/8ho0) | Crystal structure of cytochrome P450 NasF5053 mutant E73S complexed with 8FCWP | Descriptor: | (3~{S},8~{a}~{S})-3-[(7-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, CALCIUM ION, Cytochrome P450-F5053, ... | Authors: | Ma, B.D, Tian, W, Qu, X, Kong, X.D. | Deposit date: | 2022-12-09 | Release date: | 2023-04-19 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Engineering the Substrate Specificity of a P450 Dimerase Enables the Collective Biosynthesis of Heterodimeric Tryptophan-Containing Diketopiperazines. Angew.Chem.Int.Ed.Engl., 62, 2023
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8HO1
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![BU of 8ho1 by Molmil](/molmil-images/mine/8ho1) | Crystal structure of cytochrome P450 NasF5053 mutant F387G | Descriptor: | CALCIUM ION, Cytochrome P450-F5053, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Ma, B.D, Tian, W, Qu, X, Kong, X.D. | Deposit date: | 2022-12-09 | Release date: | 2023-04-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Engineering the Substrate Specificity of a P450 Dimerase Enables the Collective Biosynthesis of Heterodimeric Tryptophan-Containing Diketopiperazines. Angew.Chem.Int.Ed.Engl., 62, 2023
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8HKJ
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![BU of 8hkj by Molmil](/molmil-images/mine/8hkj) | Crystal structure of the CYP102A5 haem Domain isolated from Bacillus cereus | Descriptor: | Bifunctional cytochrome P450/NADPH--P450 reductase, PALMITIC ACID, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Stanfield, J.K, Onoda, H, Sugimoto, H, Shoji, O. | Deposit date: | 2022-11-27 | Release date: | 2023-04-26 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Investigating the applicability of the CYP102A1-decoy-molecule system to other members of the CYP102A subfamily. J.Inorg.Biochem., 245, 2023
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8HNY
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![BU of 8hny by Molmil](/molmil-images/mine/8hny) | Crystal structure of cytochrome P450 NasF5053 mutant E73S complexed with 5FCWP | Descriptor: | (3~{S},8~{a}~{S})-3-[(4-fluoranyl-1~{H}-indol-3-yl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, Cytochrome P450-F5053, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Ma, B.D, Tian, W, Qu, X, Kong, X.D. | Deposit date: | 2022-12-09 | Release date: | 2023-04-26 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Engineering the Substrate Specificity of a P450 Dimerase Enables the Collective Biosynthesis of Heterodimeric Tryptophan-Containing Diketopiperazines. Angew.Chem.Int.Ed.Engl., 62, 2023
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7UAY
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![BU of 7uay by Molmil](/molmil-images/mine/7uay) | Crystal structure of human CYP3A4 with the caged inhibitor | Descriptor: | (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F. | Deposit date: | 2022-03-14 | Release date: | 2022-08-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Ir(III)-Based Agents for Monitoring the Cytochrome P450 3A4 Active Site Occupancy. Inorg.Chem., 61, 2022
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7UAZ
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![BU of 7uaz by Molmil](/molmil-images/mine/7uaz) | Crystal structure of human CYP3A4 with the caged inhibitor | Descriptor: | (N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-{[(pyridin-3-yl)methyl]sulfanyl}propanamide)bis[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F. | Deposit date: | 2022-03-14 | Release date: | 2022-08-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Ir(III)-Based Agents for Monitoring the Cytochrome P450 3A4 Active Site Occupancy. Inorg.Chem., 61, 2022
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8HGC
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![BU of 8hgc by Molmil](/molmil-images/mine/8hgc) | |
8HGT
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![BU of 8hgt by Molmil](/molmil-images/mine/8hgt) | |
8FIE
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![BU of 8fie by Molmil](/molmil-images/mine/8fie) | |
7V40
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![BU of 7v40 by Molmil](/molmil-images/mine/7v40) | Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 | Descriptor: | PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, p450tol monooxygenase | Authors: | Zhang, L.L, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2021-08-12 | Release date: | 2022-06-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Molecular Basis for a Toluene Monooxygenase to Govern Substrate Selectivity Acs Catalysis, 12, 2022
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7V41
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![BU of 7v41 by Molmil](/molmil-images/mine/7v41) | Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with toluene. | Descriptor: | PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, TOLUENE, ... | Authors: | Zhang, L.L, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2021-08-12 | Release date: | 2022-06-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Molecular Basis for a Toluene Monooxygenase to Govern Substrate Selectivity Acs Catalysis, 12, 2022
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7V44
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![BU of 7v44 by Molmil](/molmil-images/mine/7v44) | Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with meta-chlorotoluene. | Descriptor: | 1-chloranyl-2-methyl-benzene, GLYCEROL, PHOSPHATE ION, ... | Authors: | Zhang, L.L, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2021-08-12 | Release date: | 2022-06-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Molecular Basis for a Toluene Monooxygenase to Govern Substrate Selectivity Acs Catalysis, 12, 2022
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7V43
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![BU of 7v43 by Molmil](/molmil-images/mine/7v43) | Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with para-chlorotoluene. | Descriptor: | 1-chloranyl-4-methyl-benzene, GLYCEROL, PHOSPHATE ION, ... | Authors: | Zhang, L.L, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2021-08-12 | Release date: | 2022-06-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Molecular Basis for a Toluene Monooxygenase to Govern Substrate Selectivity Acs Catalysis, 12, 2022
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7V42
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![BU of 7v42 by Molmil](/molmil-images/mine/7v42) | Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with benzyl-alcohol. | Descriptor: | PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, p450tol monooxygenase, ... | Authors: | Zhang, L.L, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2021-08-12 | Release date: | 2022-06-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Molecular Basis for a Toluene Monooxygenase to Govern Substrate Selectivity Acs Catalysis, 12, 2022
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7V45
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![BU of 7v45 by Molmil](/molmil-images/mine/7v45) | Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with para-bromotoluene. | Descriptor: | 1-bromanyl-4-methyl-benzene, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Zhang, L.L, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2021-08-12 | Release date: | 2022-06-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Molecular Basis for a Toluene Monooxygenase to Govern Substrate Selectivity Acs Catalysis, 12, 2022
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7V46
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![BU of 7v46 by Molmil](/molmil-images/mine/7v46) | Crystal structure of Class I P450 monooxygenase (P450tol) from Rhodococcus coprophilus TC-2 in complex with ortho-chlorotoluene. | Descriptor: | 1-chloranyl-3-methyl-benzene, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Zhang, L.L, Huang, J.W, Liu, W.D, Chen, C.C, Guo, R.T. | Deposit date: | 2021-08-12 | Release date: | 2022-06-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Molecular Basis for a Toluene Monooxygenase to Govern Substrate Selectivity Acs Catalysis, 12, 2022
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8FIC
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![BU of 8fic by Molmil](/molmil-images/mine/8fic) | Crystal Structure of Erwinia tracheiphila CYP114 in complex with ent-kaurenoic acid (Crystal Form 1) | Descriptor: | (8alpha,9beta,10alpha,13alpha)-kaur-16-en-18-oic acid, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Stewart Jr, C.E, Nagel, R. | Deposit date: | 2022-12-16 | Release date: | 2023-07-05 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Dual factors required for cytochrome-P450-mediated hydrocarbon ring contraction in bacterial gibberellin phytohormone biosynthesis. Proc.Natl.Acad.Sci.USA, 120, 2023
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8FKB
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![BU of 8fkb by Molmil](/molmil-images/mine/8fkb) | X-ray crystal structure of CYP124A1 from Mycobacterium Marinum bound to Farnesol | Descriptor: | (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol, Cytochrome P450 124A1, DI(HYDROXYETHYL)ETHER, ... | Authors: | Ghith, A, Bruning, J.B, Bell, S.G. | Deposit date: | 2022-12-21 | Release date: | 2023-03-29 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | The catalytic activity and structure of the lipid metabolizing CYP124 cytochrome P450 enzyme from Mycobacterium marinum. Arch.Biochem.Biophys., 737, 2023
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7UF9
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![BU of 7uf9 by Molmil](/molmil-images/mine/7uf9) | CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-4-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2022-03-22 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Interaction of CYP3A4 with Rationally Designed Ritonavir Analogues: Impact of Steric Constraints Imposed on the Heme-Ligating Group and the End-Pyridine Attachment. Int J Mol Sci, 23, 2022
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7UFD
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![BU of 7ufd by Molmil](/molmil-images/mine/7ufd) | Human CYP3A4 bound to an inhibitor | Descriptor: | (2S)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F. | Deposit date: | 2022-03-22 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Interaction of CYP3A4 with Rationally Designed Ritonavir Analogues: Impact of Steric Constraints Imposed on the Heme-Ligating Group and the End-Pyridine Attachment. Int J Mol Sci, 23, 2022
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7UFF
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![BU of 7uff by Molmil](/molmil-images/mine/7uff) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, N-(2-oxo-2-{[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]amino}ethyl)pyridine-3-carboxamide, PHOSPHATE ION, ... | Authors: | Sevrioukova, I.F. | Deposit date: | 2022-03-22 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Interaction of CYP3A4 with Rationally Designed Ritonavir Analogues: Impact of Steric Constraints Imposed on the Heme-Ligating Group and the End-Pyridine Attachment. Int J Mol Sci, 23, 2022
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7UFC
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![BU of 7ufc by Molmil](/molmil-images/mine/7ufc) | Human CYP3A4 bound to an inhibitor | Descriptor: | (2R)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F. | Deposit date: | 2022-03-22 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Interaction of CYP3A4 with Rationally Designed Ritonavir Analogues: Impact of Steric Constraints Imposed on the Heme-Ligating Group and the End-Pyridine Attachment. Int J Mol Sci, 23, 2022
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7UFE
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![BU of 7ufe by Molmil](/molmil-images/mine/7ufe) | Human CYP3A4 bound to an inhibitor | Descriptor: | Cytochrome P450 3A4, GLYCEROL, N-[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]pyridine-3-carboxamide, ... | Authors: | Sevrioukova, I.F. | Deposit date: | 2022-03-22 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Interaction of CYP3A4 with Rationally Designed Ritonavir Analogues: Impact of Steric Constraints Imposed on the Heme-Ligating Group and the End-Pyridine Attachment. Int J Mol Sci, 23, 2022
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7UFA
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![BU of 7ufa by Molmil](/molmil-images/mine/7ufa) | 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-4-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate | Authors: | Sevrioukova, I. | Deposit date: | 2022-03-22 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Interaction of CYP3A4 with Rationally Designed Ritonavir Analogues: Impact of Steric Constraints Imposed on the Heme-Ligating Group and the End-Pyridine Attachment. Int J Mol Sci, 23, 2022
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