7M8V
| Human CYP11B2 in complex with LCI699 | Descriptor: | 4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile, Cytochrome P450 11B2, mitochondrial, ... | Authors: | Scott, E.E, Brixius-Anderko, S. | Deposit date: | 2021-03-30 | Release date: | 2021-06-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.08 Å) | Cite: | Aldosterone Synthase Structure With Cushing Disease Drug LCI699 Highlights Avenues for Selective CYP11B Drug Design. Hypertension, 78, 2021
|
|
4UAX
| |
4TUV
| |
4TVF
| OxyB from Actinoplanes teichomyceticus | Descriptor: | OxyB, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Haslinger, K, Cryle, M.J. | Deposit date: | 2014-06-26 | Release date: | 2014-11-12 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Cytochrome P450 OxyBtei Catalyzes the First Phenolic Coupling Step in Teicoplanin Biosynthesis. Chembiochem, 15, 2014
|
|
4UBS
| The crystal structure of cytochrome P450 105D7 from Streptomyces avermitilis in complex with Diclofenac | Descriptor: | 2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID, DI(HYDROXYETHYL)ETHER, PHOSPHATE ION, ... | Authors: | Xu, L.H, Ikeda, H, Arakawa, T, Wakagi, T, Shoun, H, Fushinobu, S. | Deposit date: | 2014-08-13 | Release date: | 2014-11-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for the 4'-hydroxylation of diclofenac by a microbial cytochrome P450 monooxygenase. Appl.Microbiol.Biotechnol., 99, 2015
|
|
4UHI
| HUMAN STEROL 14-ALPHA DEMETHYLASE (CYP51) IN COMPLEX WITH VFV IN C121 SPACE GROUP | Descriptor: | N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Hargrove, T.Y, Wawrzak, Z, I Lepesheva, G. | Deposit date: | 2015-03-24 | Release date: | 2016-06-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Human Sterol 14Alpha-Demethylase (Cyp51) as a Target for Anticancer Chemotherapy: Towards Structure-Aided Drug Design. J.Lipid Res., 57, 2016
|
|
4UHL
| HUMAN STEROL 14-ALPHA DEMETHYLASE (CYP51) IN COMPLEX WITH VFV IN P1 SPACE GROUP | Descriptor: | N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Hargrove, T.Y, Wawrzak, Z, I Lepesheva, G. | Deposit date: | 2015-03-24 | Release date: | 2016-06-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Human Sterol 14Alpha-Demethylase (Cyp51) as a Target for Anticancer Chemotherapy: Towards Structure-Aided Drug Design. J.Lipid Res., 57, 2016
|
|
4UMZ
| PikC D50N mutant in complex with the engineered substrate mimic bearing a 2-dimethylaminomethylbenzoate group | Descriptor: | (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 2-[(dimethylamino)methyl]benzoate, CYTOCHROME P450 HYDROXYLASE PIKC, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Podust, L.M, Vieira, D.F. | Deposit date: | 2014-05-22 | Release date: | 2015-06-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Recognition of Synthetic Substrates by P450 Pikc To be Published
|
|
4UYL
| Crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous fungus Aspergillus fumigatus in complex with VNI | Descriptor: | 14-ALPHA STEROL DEMETHYLASE, N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | Deposit date: | 2014-09-01 | Release date: | 2015-08-19 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Structure-Functional Characterization of Cytochrome P450 Sterol Alpha-Demethylase (Cyp51B) from Aspergillus Fumigatus and Molecular Basis for the Development of Antifungal Drugs J.Biol.Chem., 290, 2015
|
|
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
|
|
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
|
|
7N3M
| Co-complex CYP46A1 with 0431 (compound 17) | Descriptor: | Cholesterol 24-hydroxylase, N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lane, W, Yano, J. | Deposit date: | 2021-06-01 | Release date: | 2022-02-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.698 Å) | Cite: | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors. J.Med.Chem., 65, 2022
|
|
7N3L
| Co-complex CYP46A1 with 0420 (compound 6) | Descriptor: | 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, GLYCEROL, ... | Authors: | Lane, W, Yano, J. | Deposit date: | 2021-06-01 | Release date: | 2022-02-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.631 Å) | Cite: | Discovery of Novel 3-Piperidinyl Pyridine Derivatives as Highly Potent and Selective Cholesterol 24-Hydroxylase (CH24H) Inhibitors. J.Med.Chem., 65, 2022
|
|
7MK8
| |
7N6F
| Co-complex CYP46A1 with compound 3f | Descriptor: | (3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone, 1,2-ETHANEDIOL, Cholesterol 24-hydroxylase, ... | Authors: | Lane, W, Gay, S.C. | Deposit date: | 2021-06-08 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Design and synthesis of aryl-piperidine derivatives as potent and selective PET tracers for cholesterol 24-hydroxylase (CH24H) Eur.J.Med.Chem., 240, 2022
|
|
7N14
| Crystal structure of 4-(1H-1,2,4-triazol-1-yl)benzoic acid-bound CYP199A4 | Descriptor: | 4-(1H-1,2,4-triazol-1-yl)benzoic acid, CHLORIDE ION, Cytochrome P450, ... | Authors: | Podgorski, M.N, Bruning, J.B, Bell, S.G. | Deposit date: | 2021-05-26 | Release date: | 2022-02-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.537 Å) | Cite: | To Be, or Not to Be, an Inhibitor: A Comparison of Azole Interactions with and Oxidation by a Cytochrome P450 Enzyme. Inorg.Chem., 61, 2022
|
|
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
|
|
7LS3
| Co-complex CYP46A1 with 8114 (3f) | Descriptor: | (5-methyl-2-pyridin-4-yl-phenyl)-[4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]methanone, Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Lane, W, Yano, J. | Deposit date: | 2021-02-17 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H). J.Med.Chem., 64, 2021
|
|
7LRL
| Co-complex CYP46A1 with 7742 (Soticlestat/TAK-935)) | Descriptor: | Cholesterol 24-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE, [4-oxidanyl-4-(phenylmethyl)piperidin-1-yl]-(2-pyridin-4-ylpyridin-3-yl)methanone | Authors: | Lane, W, Yano, J. | Deposit date: | 2021-02-16 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.995 Å) | Cite: | Discovery of Soticlestat, a Potent and Selective Inhibitor for Cholesterol 24-Hydroxylase (CH24H). J.Med.Chem., 64, 2021
|
|
7LAD
| Clobetasol propionate bound to CYP3A5 | Descriptor: | Clobetasol propionate, Cytochrome P450 3A5, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Buchman, C.D, Miller, D, Wang, J, Jayaraman, S, Chen, T. | Deposit date: | 2021-01-06 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Unraveling the Structural Basis of Selective Inhibition of Human Cytochrome P450 3A5. J.Am.Chem.Soc., 143, 2021
|
|
7N60
| The crystal structure of 4-methoxybenzoate-bound CYP199A S244D mutant | Descriptor: | 4-METHOXYBENZOIC ACID, CHLORIDE ION, Cytochrome P450, ... | Authors: | Lau, I.C.K, Coleman, T, Bell, S.G, Bruning, J.B. | Deposit date: | 2021-06-07 | Release date: | 2022-06-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.892 Å) | Cite: | The crystal structure of 4-methoxybenzoate-bound CYP199A S244D mutant To Be Published
|
|
2GR6
| |
1T93
| Evidence for Multiple Substrate Recognition and Molecular Mechanism of C-C reaction by Cytochrome P450 CYP158A2 from Streptomyces Coelicolor A3(2) | Descriptor: | FLAVIOLIN, PROTOPORPHYRIN IX CONTAINING FE, putative cytochrome P450 | Authors: | Zhao, B, Sundaramoorthy, M, Waterman, M.R. | Deposit date: | 2004-05-14 | Release date: | 2005-01-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Binding of Two Flaviolin Substrate Molecules, Oxidative Coupling, and Crystal Structure of Streptomyces coelicolor A3(2) Cytochrome P450 158A2. J.Biol.Chem., 280, 2005
|
|
2GQX
| Crystal structure of cytochrome p450cam mutant (f87w/y96f/l244a/v247l/c334a) with pentachlorobenzene | Descriptor: | 1,2,3,4,5-PENTACHLOROBENZENE, Cytochrome P450-cam, POTASSIUM ION, ... | Authors: | Rao, Z, Wong, L.L, Xu, F, Bell, S.G. | Deposit date: | 2006-04-22 | Release date: | 2007-04-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-activity correlations in pentachlorobenzene oxidation by engineered cytochrome P450cam Protein Eng.Des.Sel., 20, 2007
|
|
2L8M
| Reduced and CO-bound cytochrome P450cam (CYP101A1) | Descriptor: | CAMPHOR, CARBON MONOXIDE, CHLORIDE ION, ... | Authors: | Pochapsky, T.C, Pochapsky, S.S, Dang, M, Asciutto, E, Madura, J. | Deposit date: | 2011-01-19 | Release date: | 2011-02-16 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Experimentally Restrained Molecular Dynamics Simulations for Characterizing the Open States of Cytochrome P450(cam). Biochemistry, 50, 2011
|
|