8QZE
| Heme-domain BM3 variant 21B3_F87V-A328F | Descriptor: | Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, IMIDAZOLE, ... | Authors: | Opperman, D.J, Ebrecht, A.C, Aschenbrenner, J.C. | Deposit date: | 2023-10-27 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Revisiting strategies and their combinatorial effect for introducing peroxygenase activity in CYP102A1 (P450BM3) Mol Catal, 557, 2024
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8QZF
| Heme-domain BM3 mutant T268E | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bifunctional cytochrome P450/NADPH--P450 reductase, DI(HYDROXYETHYL)ETHER, ... | Authors: | Opperman, D.J, Ebrecht, A.C, Aschenbrenner, J.C. | Deposit date: | 2023-10-27 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Revisiting strategies and their combinatorial effect for introducing peroxygenase activity in CYP102A1 (P450BM3) Mol Catal, 557, 2024
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8UKZ
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8U3N
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8U2M
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8Q5J
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8TNK
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8TDQ
| SFX-XFEL structure of CYP121 cocrystallized with substrate cYY | Descriptor: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Nguyen, R.C, Dasgupta, M, Bhowmick, A, Kern, J.F, Liu, A. | Deposit date: | 2023-07-04 | Release date: | 2023-11-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121. J.Am.Chem.Soc., 145, 2023
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8TDP
| Time-resolved SFX-XFEL crystal structure of CYP121 bound with cYY reacted with peracetic acid for 200 milliseconds | Descriptor: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, HYDROGEN PEROXIDE, Mycocyclosin synthase, ... | Authors: | Nguyen, R.C, Dasgupta, M, Bhowmick, A, Kern, J.F, Liu, A. | Deposit date: | 2023-07-04 | Release date: | 2023-11-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121. J.Am.Chem.Soc., 145, 2023
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8TAW
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8TAY
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8JUA
| Multifunctional cytochrome P450 enzyme IkaD from Streptomyces sp. ZJ306, in complex with epoxyikarugamycin | Descriptor: | (1Z,3E,5S,7R,8R,10R,11R,12S,13R,15S,16R,17S,19Z,26S)-11-ethyl-2-hydroxy-10-methyl-22,27-diaza-14 oxahexacyclo[24.2.1.05,17.07,16.013,15.08,12]nonacosa-1(2),3,19-triene-21,28,29-trione, Cytochrome P450, FORMIC ACID, ... | Authors: | Zhang, Y.L, Zhang, L.P, Zhang, C.S. | Deposit date: | 2023-06-26 | Release date: | 2023-11-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.00001121 Å) | Cite: | A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450s by Structural Comparison of IkaD and CftA Complexed with Common Substrates. Angew.Chem.Int.Ed.Engl., 62, 2023
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8JOO
| Crystal structure of cytochrome P450 IkaD from Streptomyces sp. ZJ306, in complex with the substrate ikarugamycin | Descriptor: | (1Z,3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1(2),3,13,18-tetraene-20,27,28-trione, Cytochrome P450, FORMIC ACID, ... | Authors: | Zhang, Y.L, Zhang, L.P, Zhang, C.S. | Deposit date: | 2023-06-08 | Release date: | 2023-11-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450s by Structural Comparison of IkaD and CftA Complexed with Common Substrates. Angew.Chem.Int.Ed.Engl., 62, 2023
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8JNO
| Crystal structure of cytochrome P450 IkaD from Streptomyces sp. ZJ306, in complex with the substrate 10-epi-deOH-HSAF | Descriptor: | (1Z,3E,5S,7S,8R,9S,10S,11R,13R,15R,16S,18Z,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-20,27,28-trione, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Zhang, Y.L, Zhang, L.P, Zhang, C.S. | Deposit date: | 2023-06-06 | Release date: | 2023-11-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450s by Structural Comparison of IkaD and CftA Complexed with Common Substrates. Angew.Chem.Int.Ed.Engl., 62, 2023
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8JNC
| Crystal structure of cytochrome P450 IkaD from Streptomyces sp. ZJ306, in complex with the substrate 10-epi-maltophilin | Descriptor: | (1Z,3E,5S,8R,9S,10S,11R,13R,15R,16S,18Z,24S,25S)-11-ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-7,20,27,28-tetraone, Cytochrome P450, FORMIC ACID, ... | Authors: | Zhang, Y.L, Zhang, L.P, Zhang, C.S. | Deposit date: | 2023-06-06 | Release date: | 2023-11-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Mechanistic Understanding of the Distinct Regio- and Chemoselectivity of Multifunctional P450s by Structural Comparison of IkaD and CftA Complexed with Common Substrates. Angew.Chem.Int.Ed.Engl., 62, 2023
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8SWL
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8JC3
| Crystal structure of the P450 BM3 heme domain mutant F87A-T268V in complex with Pyd-N-C4-Phe and hydroxylamine | Descriptor: | 4-(pyridin-4-ylamino)butanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, HYDROXYAMINE, ... | Authors: | Jiang, Y, Dong, S, Feng, Y, Cong, Z. | Deposit date: | 2023-05-10 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | C(sp3)-H hydroxylation of Broad-Spectrum Alkanes Catalyzed by an Artificial P450 Peroxygenase Driven by omega-Pyridyl Fatty Acyl Amino Acids. Mol Catal, 550, 2023
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8JC4
| Crystal structure of the P450 BM3 heme domain mutant F87A-T268V in complex with Pyd-Pid-Phe and hydroxylamine | Descriptor: | 1-pyridin-4-ylpiperidine-4-carboxylic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, HYDROXYAMINE, ... | Authors: | Jiang, Y, Dong, S, Feng, Y, Cong, Z. | Deposit date: | 2023-05-10 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | C(sp3)-H hydroxylation of Broad-Spectrum Alkanes Catalyzed by an Artificial P450 Peroxygenase Driven by omega-Pyridyl Fatty Acyl Amino Acids. Mol Catal, 550, 2023
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8SS0
| Human sterol 14 alpha-demethylase (CYP51) in complex with the reaction intermediate 14 alpha-aldehyde dihydrolanosterol | Descriptor: | 3beta-hydroxy-10alpha,13alpha-lanosta-8,24-dien-30-al, Lanosterol 14-alpha demethylase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Hargrove, T.Y, Wawrzak, Z, Guengerich, F.P, Lepesheva, G.I. | Deposit date: | 2023-05-08 | Release date: | 2024-01-17 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Oxygen-18 Labeling Reveals a Mixed Fe-O Mechanism in the Last Step of Cytochrome P450 51 Sterol 14 alpha-Demethylation. Angew.Chem.Int.Ed.Engl., 63, 2024
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8SPP
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8SPD
| 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
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8SPC
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8SO2
| Human CYP3A4 bound to a substrate | Descriptor: | CAFFEINE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F. | Deposit date: | 2023-04-28 | Release date: | 2023-08-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Interaction of CYP3A4 with caffeine: First insights into multiple substrate binding. J.Biol.Chem., 299, 2023
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8SO1
| Human CYP3A4 bound to three caffeine molecules | Descriptor: | CAFFEINE, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Sevrioukova, I.F. | Deposit date: | 2023-04-28 | Release date: | 2023-08-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Interaction of CYP3A4 with caffeine: First insights into multiple substrate binding. J.Biol.Chem., 299, 2023
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8SG5
| 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
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