5LI6
| Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with N-isopropyl-N-((3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)-2-(4-nitrophenyl)acetamide | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Putative cytochrome P450 126, ~{N}-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)-~{N}-propan-2-yl-ethanamide | Authors: | Levy, C, Munro, A.W, Leys, D. | Deposit date: | 2016-07-14 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1. J. Biol. Chem., 292, 2017
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5M0N
| Crystal structure of cytochrome P450 OleT in complex with formate | Descriptor: | FORMIC ACID, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | Authors: | Tee, K.L, Munro, A, Matthews, S, Leys, D, Levy, C. | Deposit date: | 2016-10-05 | Release date: | 2017-01-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Catalytic Determinants of Alkene Production by the Cytochrome P450 Peroxygenase OleTJE. J. Biol. Chem., 292, 2017
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4KTK
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4KTF
| Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol | Descriptor: | 4,4'-(3-amino-1H-pyrazole-4,5-diyl)diphenol, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hudson, S.A. | Deposit date: | 2013-05-20 | Release date: | 2013-07-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Overcoming the Limitations of Fragment Merging: Rescuing a Strained Merged Fragment Series Targeting Mycobacterium tuberculosis CYP121. Chemmedchem, 8, 2013
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4L40
| Structure of the P450 OleT with a C20 fatty acid substrate bound | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Terminal olefin-forming fatty acid decarboxylase, icosanoic acid | Authors: | Leys, D. | Deposit date: | 2013-06-07 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure and Biochemical Properties of the Alkene Producing Cytochrome P450 OleTJE (CYP152L1) from the Jeotgalicoccus sp. 8456 Bacterium. J.Biol.Chem., 289, 2014
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4L54
| Structure of cytochrome P450 OleT, ligand-free | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Terminal olefin-forming fatty acid decarboxylase | Authors: | Leys, D. | Deposit date: | 2013-06-10 | Release date: | 2013-11-27 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure and Biochemical Properties of the Alkene Producing Cytochrome P450 OleTJE (CYP152L1) from the Jeotgalicoccus sp. 8456 Bacterium. J.Biol.Chem., 289, 2014
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4KTL
| Crystal structure of Mycobacterium tuberculosis CYP121 in complex with 4,4'-(3-((4-hydroxyphenyl)amino)-1H-pyrazole-4,5-diyl)diphenol | Descriptor: | 4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}diphenol, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hudson, S.A. | Deposit date: | 2013-05-20 | Release date: | 2013-07-03 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Overcoming the Limitations of Fragment Merging: Rescuing a Strained Merged Fragment Series Targeting Mycobacterium tuberculosis CYP121. Chemmedchem, 8, 2013
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4KTJ
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7QJL
| Crystal structure of CYP142 from Mycobacterium tuberculosis in complex with an inhibitor | Descriptor: | ACETATE ION, BROMIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Snee, M, Levy, C, Katariya, M. | Deposit date: | 2021-12-16 | Release date: | 2022-12-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis. Chemistry, 29, 2023
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7QKE
| Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with inhibitor (surface entropy reduction mutant) | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Steroid C26-monooxygenase, ethyl 1-(cyclohexylmethyl)-5-pyridin-4-yl-indole-2-carboxylate | Authors: | Snee, M, Tunnicliffe, R, Leys, D, Levy, C, Katariya, M. | Deposit date: | 2021-12-17 | Release date: | 2022-12-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis. Chemistry, 29, 2023
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7QNN
| Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with inhibitor (surface entropy reduction mutant) | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Steroid C26-monooxygenase, ethyl 1-(cyclopentylmethyl)-5-pyridin-4-yl-indole-2-carboxylate | Authors: | Snee, M, Tunnicliffe, R, Leys, D, Levy, C, Katariya, M. | Deposit date: | 2021-12-21 | Release date: | 2022-12-28 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis. Chemistry, 29, 2023
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7QWN
| Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor | Descriptor: | CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | Authors: | Snee, M, Katariya, M, Levy, C, Leys, D. | Deposit date: | 2022-01-25 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis. Chemistry, 29, 2023
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7R1I
| Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor | Descriptor: | CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, SULFATE ION, ... | Authors: | Snee, M, Katariya, M, Levy, C, Leys, D. | Deposit date: | 2022-02-03 | Release date: | 2023-02-15 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis. Chemistry, 29, 2023
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7R3U
| Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor | Descriptor: | 1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine, CHLORIDE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Snee, M, Katariya, M, Leys, D, Levy, C. | Deposit date: | 2022-02-07 | Release date: | 2023-02-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis. Chemistry, 29, 2023
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7NQM
| Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 10 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(2-pyrimidin-4-ylethyl)-1~{H}-indole, 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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7NQO
| Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 21 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(5-bromanyl-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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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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6RQ5
| CYP121 in complex with 3,5-dimethyl dicyclotyrosine | Descriptor: | (3~{S},6~{S})-3-[(3,5-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ... | Authors: | Poddar, H, Levy, C. | Deposit date: | 2019-05-15 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct. J.Med.Chem., 62, 2019
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6RQ8
| CYP121 in complex with 3-iodo dicyclotyrosine | Descriptor: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-iodanyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ... | Authors: | Poddar, H, Levy, C. | Deposit date: | 2019-05-15 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct. J.Med.Chem., 62, 2019
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6RQ0
| CYP121 in complex with 3-methyl dicyclotyrosine | Descriptor: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ... | Authors: | Poddar, H, Levy, C. | Deposit date: | 2019-05-15 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct. J.Med.Chem., 62, 2019
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6RQD
| CYP121 in complex with 3-chloro dicyclotyrosine | Descriptor: | (3~{S},6~{S})-3-[(3-chloranyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Poddar, H, Levy, C. | Deposit date: | 2019-05-15 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.499 Å) | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct. J.Med.Chem., 62, 2019
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6RQ9
| CYP121 in complex with O-methyl dicyclotyrosine | Descriptor: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ... | Authors: | Poddar, H, Levy, C. | Deposit date: | 2019-05-15 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct. J.Med.Chem., 62, 2019
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6RQ1
| CYP121 in complex with 2-methyl dicyclotyrosine | Descriptor: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(2-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mycocyclosin synthase, ... | Authors: | Poddar, H, Levy, C. | Deposit date: | 2019-05-15 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct. J.Med.Chem., 62, 2019
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6RQB
| CYP121 in complex with 3-bromo dicyclotyrosine | Descriptor: | 3-bromo dicyclotyrosine, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Poddar, H, Levy, C. | Deposit date: | 2019-05-15 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.459 Å) | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct. J.Med.Chem., 62, 2019
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6RQ6
| CYP121 in complex with 3-fluoro dicyclotyrosine | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-fluoro dicyclotyrosine, Mycocyclosin synthase, ... | Authors: | Poddar, H, Levy, C. | Deposit date: | 2019-05-15 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Structure-Activity Relationships of cyclo (l-Tyrosyl-l-tyrosine) Derivatives Binding to Mycobacterium tuberculosis CYP121: Iodinated Analogues Promote Shift to High-Spin Adduct. J.Med.Chem., 62, 2019
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