4K9X
 
 | | Complex of human CYP3A4 with a desoxyritonavir analog | | Descriptor: | 1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate, Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I.F, Poulos, T.L. | | Deposit date: | 2013-04-21 | | Release date: | 2013-06-19 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Dissecting Cytochrome P450 3A4-Ligand Interactions Using Ritonavir Analogues.
Biochemistry, 52, 2013
|
|
4KPA
 | | Crystal structure of cytochrome P450 BM-3 in complex with N-palmitoylglycine (NPG) | | Descriptor: | Cytochrome P450 BM-3, N-PALMITOYLGLYCINE, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Amadeo, G.A, Catalano, J, McDermott, A.E, Tong, L. | | Deposit date: | 2013-05-13 | | Release date: | 2013-07-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Evidence: A Single Charged Residue Affects Substrate Binding in Cytochrome P450 BM-3.
Biochemistry, 52, 2013
|
|
1AKD
 | | CYTOCHROME P450CAM FROM PSEUDOMONAS PUTIDA, COMPLEXED WITH 1S-CAMPHOR | | Descriptor: | CAMPHOR, CYTOCHROME P450CAM, POTASSIUM ION, ... | | Authors: | Schlichting, I, Jung, C, Schulze, H. | | Deposit date: | 1997-05-16 | | Release date: | 1997-11-19 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of cytochrome P-450cam complexed with the (1S)-camphor enantiomer.
FEBS Lett., 415, 1997
|
|
6K9S
 | | Structure of the Carbonylruthenium Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan | | Descriptor: | (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, CARBON MONOXIDE, ... | | Authors: | Stanfield, J.K, Omura, K, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y, Shoji, O. | | Deposit date: | 2019-06-17 | | Release date: | 2020-03-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystals in Minutes: Instant On-Site Microcrystallisation of Various Flavours of the CYP102A1 (P450BM3) Haem Domain.
Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
6K3Q
 | | Crystal Structure of P450BM3 with N-(3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine | | Descriptor: | (2S)-2-[[(2S)-1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... | | Authors: | Shoji, O, Yonemura, K. | | Deposit date: | 2019-05-21 | | Release date: | 2020-05-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Systematic Evolution of Decoy Molecules for the Highly Efficient Hydroxylation of Benzene and Small Alkanes Catalyzed by Wild-Type Cytochrome P450BM3
Acs Catalysis, 10, 2020
|
|
6K24
 | | Structure of the Rhodium Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan | | Descriptor: | (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, DIMETHYL SULFOXIDE, ... | | Authors: | Stanfield, J.K, Matsumoto, A, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y, Shoji, O. | | Deposit date: | 2019-05-13 | | Release date: | 2020-03-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystals in Minutes: Instant On-Site Microcrystallisation of Various Flavours of the CYP102A1 (P450BM3) Haem Domain.
Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
6JZS
 | | Structure of the Manganese Protoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Abietoyl-L-Tryptophan in complex with Pyridine | | Descriptor: | (2S)-2-[[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]carbonylamino]-3-( 1H-indol-3-yl)propanoic acid, Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, ... | | Authors: | Stanfield, J.K, Omura, K, Matsumoto, A, Kasai, C, Sugimoto, H, Shiro, Y, Watanabe, Y, Shoji, O. | | Deposit date: | 2019-05-03 | | Release date: | 2020-03-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Crystals in Minutes: Instant On-Site Microcrystallisation of Various Flavours of the CYP102A1 (P450BM3) Haem Domain.
Angew.Chem.Int.Ed.Engl., 59, 2020
|
|
5OP9
 | | The crystal structure of P450 CYP121 in complex with lead compound 7e | | Descriptor: | 4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Levy, C.W. | | Deposit date: | 2017-08-09 | | Release date: | 2018-03-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.455 Å) | | Cite: | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation.
J. Med. Chem., 60, 2017
|
|
5OMU
 | | Crystal structure of Amycolatopsis cytochrome P450 GcoA in complex with syringol | | Descriptor: | 2,6-dimethoxyphenol, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Mallinson, S.J.B, Johnson, C.W, Neidle, E.L, Beckham, G.T, McGeehan, J.E. | | Deposit date: | 2017-08-01 | | Release date: | 2018-07-04 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion.
Nat Commun, 9, 2018
|
|
5OPA
 | | The crystal structure of P450 CYP121 in complex with lead compound 7b | | Descriptor: | 3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole, DI(HYDROXYETHYL)ETHER, Mycocyclosin synthase, ... | | Authors: | Levy, C.W. | | Deposit date: | 2017-08-09 | | Release date: | 2018-03-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.345 Å) | | Cite: | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation.
J. Med. Chem., 60, 2017
|
|
5O4L
 | | Crystal structure of P450 CYP121 in complex with compound 6a. | | Descriptor: | 1-[(4-fluorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Levy, C.W. | | Deposit date: | 2017-05-29 | | Release date: | 2018-03-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation.
J. Med. Chem., 60, 2017
|
|
8Q5J
 | |
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
|
|
5O4K
 | | Crystal structure of P450 CYP121 in complex with compound 6b. | | Descriptor: | 1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Levy, C.W. | | Deposit date: | 2017-05-29 | | Release date: | 2018-03-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Novel Aryl Substituted Pyrazoles as Small Molecule Inhibitors of Cytochrome P450 CYP121A1: Synthesis and Antimycobacterial Evaluation.
J. Med. Chem., 60, 2017
|
|
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
|
|
8Q6X
 | | Crystal structure of Cytochrome P450 GymB5 from Streptomyces katrae | | Descriptor: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Freytag, J, Mueller, J.M, Stehle, T, Zocher, G. | | Deposit date: | 2023-08-15 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Intramolecular Coupling and Nucleobase Transfer - How Cytochrome P450 Enzymes GymBx Establish Their Chemoselectivity
Chemcatchem, 16, 2024
|
|
8Q6Y
 | | Crystal structure of Cytochrome P450 GymB5 from Streptomyces katrae in complex with cYY and Hypoxanthine | | Descriptor: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, 1,2-ETHANEDIOL, Cytochrome P450, ... | | Authors: | Freytag, J, Mueller, J.M, Stehle, T, Zocher, G. | | Deposit date: | 2023-08-15 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Intramolecular Coupling and Nucleobase Transfer - How Cytochrome P450 Enzymes GymBx Establish Their Chemoselectivity
Chemcatchem, 16, 2024
|
|
8QRD
 | | OleP in complex with testosterone in high salt crystallization conditions | | Descriptor: | Cytochrome P-450, FORMIC ACID, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Fata, F, Costanzo, A, Freda, I, Gugole, E, Bulfaro, G, Barbizzi, L, Di Renzo, M, Savino, C, Vallone, B, Montemiglio, L.C. | | Deposit date: | 2023-10-06 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | OleP in complex with testosterone in high salt crystallization conditions
To Be Published
|
|
8QYI
 | | OleP in complex with lithocholic acid in high salt crystallization conditions | | Descriptor: | (3beta,5beta,14beta,17alpha)-3-hydroxycholan-24-oic acid, Cytochrome P-450, FORMIC ACID, ... | | Authors: | Fata, F, Costanzo, A, Freda, I, Gugole, E, Bulfaro, G, Barbizzi, L, Di Renzo, M, Savino, C, Vallone, B, Montemiglio, L.C. | | Deposit date: | 2023-10-26 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | OleP in complex with lithocolic acid in high salt crystallization conditions
To Be Published
|
|
8SBI
 | |
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
|
|
5OMS
 | | Crystal structure of Amycolatopsis cytochrome P450 GcoA in complex with guaethol. | | Descriptor: | 2-ethoxyphenol, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Mallinson, S.J.B, Johnson, C.W, Neidle, E.L, Beckham, G.T, McGeehan, J.E. | | Deposit date: | 2017-08-01 | | Release date: | 2018-07-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion.
Nat Commun, 9, 2018
|
|
1BU7
 | | CRYOGENIC STRUCTURE OF CYTOCHROME P450BM-3 HEME DOMAIN | | Descriptor: | 1,2-ETHANEDIOL, PROTEIN (CYTOCHROME P450), PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 1998-09-14 | | Release date: | 1998-09-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Structure of a cytochrome P450-redox partner electron-transfer complex.
Proc.Natl.Acad.Sci.USA, 96, 1999
|
|
1C8J
 | | CRYSTAL STRUCTURE OF CYTOCHROME P450CAM MUTANT (F87W/Y96F) | | Descriptor: | CYTOCHROME P450-CAM, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Liu, Y, Jiang, F, Guo, Q, Chen, X, Jin, J, Sun, Y, Rao, Z. | | Deposit date: | 2000-05-31 | | Release date: | 2001-05-09 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal Structure of Cytochrome P450cam mutant (F87W/Y96F)
To be Published
|
|
9BBB
 | | Human CYP3A4 bound to an inhibitor | | Descriptor: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, cobicistat | | Authors: | Sevrioukova, I.F. | | Deposit date: | 2024-04-05 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Interaction of CYP3A4 with the inhibitor cobicistat: Structural and mechanistic insights and comparison with ritonavir
to be published
|
|
