7Y9L
 
 | | Crystal structure of P450 BM3-2F from Bacillus megaterium in complex with 2-Hydroxy-5-Nitrobenzonitrile | | Descriptor: | 5-nitro-2-oxidanyl-benzenecarbonitrile, Bifunctional cytochrome P450/NADPH--P450 reductase, NICKEL (II) ION, ... | | Authors: | Wang, Q, Zhang, L.L, Liu, W.D, Huang, J.-W, Yang, Y, Chen, C.-C, Guo, R.-T. | | Deposit date: | 2022-06-25 | | Release date: | 2023-07-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Crystal structure of P450 BM3-2F from Bacillus megaterium in complex with 2-Hydroxy-5-Nitrobenzonitrile
to be published
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8DME
 | | CYP102A1 in Open Conformation | | Descriptor: | 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole, Bifunctional cytochrome P450/NADPH--P450 reductase, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Su, M, Xu, H. | | Deposit date: | 2022-07-08 | | Release date: | 2023-07-19 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (6.5 Å) | | Cite: | Insight into the conformational dynamics of cytochrome P450 CYP102A1 enzyme using Cryo-EM
To Be Published
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8DMG
 | | CYP102A1 in Closed Conformation | | Descriptor: | 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole, Bifunctional cytochrome P450/NADPH--P450 reductase, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Su, M, Xu, H. | | Deposit date: | 2022-07-08 | | Release date: | 2023-07-19 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Insight into the conformational dynamics of cytochrome P450 CYP102A1 enzyme using Cryo-EM
To Be Published
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8F91
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8GK3
 | | Cytochrome P450 3A7 in complex with Dehydroepiandrosterone sulfate | | Descriptor: | 17-oxoandrost-5-en-3beta-yl hydrogen sulfate, Cytochrome P450 3A7, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Liu, J, Scott, E.E. | | Deposit date: | 2023-03-16 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Human cytochrome P450 3A7 binding four copies of its native substrate dehydroepiandrosterone 3-sulfate.
J.Biol.Chem., 299, 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 | | Last modified: | 2024-05-29 | | 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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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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8EKT
 | | CYP51 from Acanthamoeba castellanii in complex with the tetrazole-based IND inhibitor VT-1161(VT1) | | Descriptor: | (R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol, PROTOPORPHYRIN IX CONTAINING FE, sterol 14a-demethylase | | Authors: | Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | | Deposit date: | 2022-09-21 | | Release date: | 2023-08-02 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Identification of Potent and Selective Inhibitors of Acanthamoeba : Structural Insights into Sterol 14 alpha-Demethylase as a Key Drug Target.
J.Med.Chem., 67, 2024
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8EOH
 | | crystal structure of human Cytochrome P450 8B1 in complex with a C12-Pyridine Containing Steroid | | Descriptor: | 12-(pyridin-3-yl)-8alpha,10alpha,13alpha,14beta-androsta-4,11-diene-3,17-dione, 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Liu, J, Scott, E.E. | | Deposit date: | 2022-10-03 | | Release date: | 2023-08-02 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Pyridine-containing substrate analogs are restricted from accessing the human cytochrome P450 8B1 active site by tryptophan 281.
J.Biol.Chem., 299, 2023
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8AE8
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8ADR
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8HGC
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8HGT
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8SPP
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8FDA
 | | Human Cytochrome P450 17A1 in complex with steroidal isonitrile inhibitor | | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Steroid 17-alpha-hydroxylase/17,20 lyase, [(1~{R})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},17~{R})-3-methanoyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-methylidyne-azanium | | Authors: | Richard, A.M, Scott, E.E. | | Deposit date: | 2022-12-02 | | Release date: | 2023-08-23 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Selective steroidogenic cytochrome P450 haem iron ligation by steroid-derived isonitriles.
Commun Chem, 6, 2023
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8E5J
 | | The crystal structure of 4-n-butylbenzoic acid bound CYP199A4 | | Descriptor: | 4-butylbenzoic acid, CHLORIDE ION, Cytochrome P450, ... | | Authors: | Doherty, D.Z, Bell, S.G, Bruning, J.B. | | Deposit date: | 2022-08-22 | | Release date: | 2023-08-30 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Exploring the Factors which Result in Cytochrome P450 Catalyzed Desaturation Versus Hydroxylation.
Chem Asian J, 17, 2022
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8TWU
 | | Crystal structure of Cytochrome P450 AspB bound to N1-methylated cyclo-L-Trp-L-Pro | | Descriptor: | (3S,5S,8aS)-3-[(1-methyl-1H-indol-3-yl)methyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione, Cytochrome P450 AspB, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Gering, H.E, Li, X, Tang, H, Swartz, P.D, Chang, W.-C, Makris, T.M. | | Deposit date: | 2023-08-21 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | A Ferric-Superoxide Intermediate Initiates P450-Catalyzed Cyclic Dipeptide Dimerization.
J.Am.Chem.Soc., 145, 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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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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8TAY
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8TAW
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8TNK
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8HKD
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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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