8ADR
 
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8ABS
 | | Crystal structure of CYP109A2 from Bacillus megaterium bound with testosterone and putative ligand 4,6-dimethyloctanoic acid | | Descriptor: | (4~{S},6~{S})-4,6-dimethyloctanoic acid, Cytochrome P450, HEME B/C, ... | | Authors: | Jozwik, I.K, Rozeboom, H.J, Thunnissen, A.-M.W.H. | | Deposit date: | 2022-07-04 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Regio- and stereoselective steroid hydroxylation by CYP109A2 from Bacillus megaterium explored by X-ray crystallography and computational modeling.
Febs J., 290, 2023
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8ABR
 | | Crystal structure of CYP109A2 from Bacillus megaterium bound with putative ligands hexanoic acid and octanoic acid | | Descriptor: | Cytochrome P450, HEME B/C, HEXANOIC ACID, ... | | Authors: | Jozwik, I.K, Rozeboom, H.J, Thunnissen, A.-M.W.H. | | Deposit date: | 2022-07-04 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Regio- and stereoselective steroid hydroxylation by CYP109A2 from Bacillus megaterium explored by X-ray crystallography and computational modeling.
Febs J., 290, 2023
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8AA7
 | | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme coordinated fragment | | Descriptor: | 2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole, Cytochrome P450 protein, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Snee, M, Katariya, M, Levy, C, Leys, D. | | Deposit date: | 2022-06-30 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme coordinated fragment
To Be Published
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8A9P
 | | Crystal structure of CYP142 from Mycobacterium tuberculosis in complex with a fragment | | Descriptor: | (3-phenyl-1,2,4-oxadiazol-5-yl)methanamine, BROMIDE ION, CHLORIDE ION, ... | | Authors: | Snee, M, Katariya, M, Levy, C, Leys, D. | | Deposit date: | 2022-06-29 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Crystal structure of CYP142 from Mycobacterium tuberculosis in complex with a fragment
To Be Published
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8A91
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8A8L
 | | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme-coordinated fragment | | Descriptor: | 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole, Cytochrome P450 protein, GLYCEROL, ... | | Authors: | Snee, M, Katariya, M, Levy, C. | | Deposit date: | 2022-06-23 | | Release date: | 2023-07-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme-coordinated fragment
To Be Published
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8A6W
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7ZZL
 | | Crystal structure of CYP106A1 | | Descriptor: | COBALT (II) ION, Cytochrome P450, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Carius, Y, Kiss, F, Hutter, M, Bernhardt, R, Lancaster, C.R.D. | | Deposit date: | 2022-05-25 | | Release date: | 2023-04-12 | | Last modified: | 2024-02-07 | | 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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7ZXD
 | | Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor | | Descriptor: | 1-[1-(2-piperidin-4-ylethyl)-5-pyridin-4-yl-indol-2-yl]butan-1-one, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Snee, M, Katariya, M, Levy, C, Leys, D. | | Deposit date: | 2022-05-20 | | Release date: | 2023-04-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
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7ZT0
 | | Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor | | Descriptor: | 1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole-2-carboxamide, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Snee, M, Katariya, M, Levy, C, Leys, D. | | Deposit date: | 2022-05-09 | | Release date: | 2023-04-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
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7ZSU
 | | Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, Steroid C26-monooxygenase, ... | | Authors: | Snee, M, Katariya, M, Levy, C, Leys, D. | | Deposit date: | 2022-05-09 | | Release date: | 2023-04-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
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7ZQR
 | | Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor | | Descriptor: | 4-(4-methoxyphenyl)pyridine, CHLORIDE ION, GLYCEROL, ... | | Authors: | Snee, M, Katariya, M, Tunnicliffe, R, Levy, C, Leys, D. | | Deposit date: | 2022-05-02 | | Release date: | 2023-04-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
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7ZLZ
 | | Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, Steroid C26-monooxygenase, ... | | Authors: | Snee, M, Katariya, M, Levy, C, Leys, D. | | Deposit date: | 2022-04-17 | | Release date: | 2023-04-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
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7ZLT
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7ZIC
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7ZGL
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7ZB9
 | | Crystal structure of CYP124 in complex with inhibitor carbethoxyhexyl imidazole in the absence of glycerol (NoCryo) | | Descriptor: | CHLORIDE ION, CYP124 in complex with inhibitor carbethoxyhexyl imidazole, MAGNESIUM ION, ... | | Authors: | Bukhdruker, S, Varaksa, T, Marin, E, Gilep, A, Strushkevich, N, Borshchevskiy, V. | | Deposit date: | 2022-03-23 | | Release date: | 2023-01-11 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Structural insights into the effects of glycerol on ligand binding to cytochrome P450.
Acta Crystallogr D Struct Biol, 79, 2023
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7YXF
 | | Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor | | Descriptor: | 1-(2-piperazin-1-ylethyl)-5-pyridin-4-yl-indole, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | | Authors: | Snee, M, Katariya, M, Levy, C, Leys, D. | | Deposit date: | 2022-02-16 | | Release date: | 2023-03-01 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Chemistry, 29, 2023
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7YJH
 | | Crystal structure of the P450 BM3 heme domain mutant F87V/T268I in complex with N-imidazolyl-pentanoyl-L-phenylalanine and hydroxylamine | | Descriptor: | (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, HYDROXYAMINE, ... | | Authors: | Dong, S, Chen, J, Jiang, Y, Cong, Z, Feng, Y. | | Deposit date: | 2022-07-20 | | Release date: | 2023-05-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.792 Å) | | Cite: | Regiodivergent and Enantioselective Hydroxylation of C-H bonds by Synergistic Use of Protein Engineering and Exogenous Dual-Functional Small Molecules.
Angew.Chem.Int.Ed.Engl., 62, 2023
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7YJG
 | | Crystal structure of the P450 BM3 heme domain mutant F87A/T268V/A82C/L181M in complex with N-imidazolyl-pentanoyl-L-phenylalanine and hydroxylamine | | Descriptor: | (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, HYDROXYAMINE, ... | | Authors: | Dong, S, Chen, J, Jiang, Y, Cong, Z, Feng, Y. | | Deposit date: | 2022-07-20 | | Release date: | 2023-05-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.684 Å) | | Cite: | Regiodivergent and Enantioselective Hydroxylation of C-H bonds by Synergistic Use of Protein Engineering and Exogenous Dual-Functional Small Molecules.
Angew.Chem.Int.Ed.Engl., 62, 2023
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7YJF
 | | Crystal structure of the P450 BM3 heme domain mutant F87A/T268P/V78I in complex with N-imidazolyl-pentanoyl-L-phenylalanine and hydroxylamine | | Descriptor: | (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid, HYDROXYAMINE, P450 BM3 heme domain mutant F87A/T268P/V78I, ... | | Authors: | Dong, S, Chen, J, Jiang, Y, Cong, Z, Feng, Y. | | Deposit date: | 2022-07-20 | | Release date: | 2023-05-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.515 Å) | | Cite: | Regiodivergent and Enantioselective Hydroxylation of C-H bonds by Synergistic Use of Protein Engineering and Exogenous Dual-Functional Small Molecules.
Angew.Chem.Int.Ed.Engl., 62, 2023
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7YJE
 | | Crystal structure of the P450 BM3 heme domain mutant F87G/T268V/A184V/A328V in complex with N-imidazolyl-hexanoyl-L-phenylalanine and acetate ion | | Descriptor: | (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid, ACETATE ION, Bifunctional cytochrome P450/NADPH--P450 reductase, ... | | Authors: | Dong, S, Chen, J, Jiang, Y, Cong, Z, Feng, Y. | | Deposit date: | 2022-07-20 | | Release date: | 2023-05-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Regiodivergent and Enantioselective Hydroxylation of C-H bonds by Synergistic Use of Protein Engineering and Exogenous Dual-Functional Small Molecules.
Angew.Chem.Int.Ed.Engl., 62, 2023
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7YJD
 | | Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine | | Descriptor: | (2S)-2-(6-imidazol-1-ylhexanoylamino)-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, HYDROXYAMINE, ... | | Authors: | Jiang, Y, Dong, S, Feng, Y, Cong, Z. | | Deposit date: | 2022-07-19 | | Release date: | 2023-07-26 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine
To Be Published
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7YFT
 | | Crystal structure of the P450 BM3 heme domain mutant F87A/T268V/A82C/L181M in complex with N-imidazolyl-pentanoyl-L-phenylalanine, indane and hydroxylamine | | Descriptor: | (2~{S})-2-(5-imidazol-1-ylpentanoylamino)-3-phenyl-propanoic acid, 2,3-dihydro-1H-indene, Bifunctional cytochrome P450/NADPH--P450 reductase, ... | | Authors: | Dong, S, Chen, J, Jiang, Y, Cong, Z, Feng, Y. | | Deposit date: | 2022-07-09 | | Release date: | 2023-05-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Regiodivergent and Enantioselective Hydroxylation of C-H bonds by Synergistic Use of Protein Engineering and Exogenous Dual-Functional Small Molecules.
Angew.Chem.Int.Ed.Engl., 62, 2023
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