8A6W
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![BU of 8a6w by Molmil](/molmil-images/mine/8a6w) | |
8A9P
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![BU of 8a9p by Molmil](/molmil-images/mine/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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8BQS
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![BU of 8bqs by Molmil](/molmil-images/mine/8bqs) | Cryo-EM structure of the I-II-III2-IV2 respiratory supercomplex from Tetrahymena thermophila | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2 iron, ... | Authors: | Muhleip, A, Kock Flygaard, R, Baradaran, R, Amunts, A. | Deposit date: | 2022-11-21 | Release date: | 2023-08-23 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural basis of mitochondrial membrane bending by I-II-III2-IV2 supercomplex To Be Published
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5FRB
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![BU of 5frb by Molmil](/molmil-images/mine/5frb) | Crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous fungus Aspergillus fumigatus in complex with a tetrazole-based inhibitor VT-1598 | Descriptor: | (R)-4-((4-((6-(2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)pyridin-3-yl)ethynyl)phenoxy)methyl)benzonitrile, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE, ... | Authors: | Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | Deposit date: | 2015-12-16 | Release date: | 2017-04-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | Crystal Structure of the New Investigational Drug Candidate VT-1598 in Complex with Aspergillus fumigatus Sterol 14 alpha-Demethylase Provides Insights into Its Broad-Spectrum Antifungal Activity. Antimicrob. Agents Chemother., 61, 2017
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8EKT
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![BU of 8ekt by Molmil](/molmil-images/mine/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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7OW9
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![BU of 7ow9 by Molmil](/molmil-images/mine/7ow9) | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with Cyclo-L-leucyl-L-leucine | Descriptor: | (3S,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione, CYPX, NITRATE ION, ... | Authors: | Snee, M, Levy, C, Leys, D, Katariya, M, Munro, A.W. | Deposit date: | 2021-06-17 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with Cyclo-L-leucyl-L-leucine To Be Published
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8X1W
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![BU of 8x1w by Molmil](/molmil-images/mine/8x1w) | CYP725A4 apo structure | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Taxadiene 5-alpha hydroxylase | Authors: | Chang, Z, Wang, Q. | Deposit date: | 2023-11-09 | Release date: | 2024-08-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Unraveling the Catalytic Mechanism of Taxadiene-5alpha-hydroxylase from Crystallography and Computational Analyses. Acs Catalysis, 14, 2024
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3SN5
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![BU of 3sn5 by Molmil](/molmil-images/mine/3sn5) | Crystal structure of human CYP7A1 in complex with cholest-4-en-3-one | Descriptor: | (8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE, Cholesterol 7-alpha-monooxygenase, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Strushkevich, N, Tempel, W, MacKenzie, F, Wernimont, A.K, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2011-06-28 | Release date: | 2011-07-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Crystal structure of human CYP7A1 in complex with cholest-4-en-3-one To be Published
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3TIK
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![BU of 3tik by Molmil](/molmil-images/mine/3tik) | Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the tipifarnib derivative 6-((4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl)-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one | Descriptor: | 6-[(R)-(4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl]-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one, PROTOPORPHYRIN IX CONTAINING FE, sterol 14-alpha demethylase (CYP51) | Authors: | Hargrove, T.Y, Wawrzak, Z, Kraus, J.M, Gelb, M.H, Buckner, F.S, Waterman, M.R, Lepesheva, G.I. | Deposit date: | 2011-08-20 | Release date: | 2012-07-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Pharmacological characterization, structural studies, and in vivo activities of anti-chagas disease lead compounds derived from tipifarnib. Antimicrob.Agents Chemother., 56, 2012
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4C27
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![BU of 4c27 by Molmil](/molmil-images/mine/4c27) | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-2-fluoro-4-(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)benzamide | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide, ... | Authors: | Vieira, D.F, Calvet, C.M, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M. | Deposit date: | 2013-08-16 | Release date: | 2014-09-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51 J.Med.Chem., 57, 2014
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4BY0
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![BU of 4by0 by Molmil](/molmil-images/mine/4by0) | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'- difluoro-(1,1'-biphenyl)-4-carboxamide | Descriptor: | (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Choi, J.Y, Calvet, C.M, Vierira, D.F, Gunatilleke, S.S, Cameron, M.D, McKerrow, J.H, Podust, L.M, Roush, W.R. | Deposit date: | 2013-07-16 | Release date: | 2014-01-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | R-Configuration of 4-Aminopyridyl-Based Inhibitors of Cyp51 Confers Superior Efficacy Against Trypanosoma Cruzi Acs Med.Chem.Lett., 5, 2014
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4COH
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![BU of 4coh by Molmil](/molmil-images/mine/4coh) | Crystal structure of Trypanosoma cruzi CYP51 bound to the sulfonamide derivative of the 4-aminopyridyl-based inhibitor | Descriptor: | 2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE | Authors: | Vieira, D.F, Choi, J.Y, Roush, W.R, Podust, L.M. | Deposit date: | 2014-01-28 | Release date: | 2014-04-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Expanding the Binding Envelope of Cyp51 Inhibitors Targeting Trypanosoma Cruzi with 4-Aminopyridyl-Based Sulfonamide Derivatives Chembiochem, 15, 2014
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4C28
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![BU of 4c28 by Molmil](/molmil-images/mine/4c28) | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide. | Descriptor: | (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Vieira, D.F, Calvet, C.M, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M. | Deposit date: | 2013-08-16 | Release date: | 2014-09-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51 J.Med.Chem., 57, 2014
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8C3W
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![BU of 8c3w by Molmil](/molmil-images/mine/8c3w) | Crystal structure of a computationally designed heme binding protein, dnHEM1 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | Authors: | Ortmayer, M, Levy, C. | Deposit date: | 2022-12-29 | Release date: | 2023-07-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Design of Heme Enzymes with a Tunable Substrate Binding Pocket Adjacent to an Open Metal Coordination Site. J.Am.Chem.Soc., 145, 2023
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3P99
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![BU of 3p99 by Molmil](/molmil-images/mine/3p99) | Sterol 14alpha-demethylase (CYP51) from Trypanosoma brucei in complex with delta7-14alpha-methylene-cyclopropyl-dihydrolanosterol | Descriptor: | (3alpha,9beta,10alpha,13alpha)-30-cyclopropylidenelanost-7-en-3-ol, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14-alpha-demethylase | Authors: | Lepesheva, G.I, Hargrove, T.Y, Waterman, M.R, Wawrzak, Z. | Deposit date: | 2010-10-16 | Release date: | 2011-11-30 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural complex of sterol 14alpha-demethylase (CYP51) with 14alpha-methylenecyclopropyl-delta7-24, 25-dihydrolanosterol J.Lipid Res., 53, 2012
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3V8D
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![BU of 3v8d by Molmil](/molmil-images/mine/3v8d) | Crystal structure of human CYP7A1 in complex with 7-ketocholesterol | Descriptor: | (3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one, Cholesterol 7-alpha-monooxygenase, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Strushkevich, N, Tempel, W, MacKenzie, F, Wernimont, A.K, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Usanov, S.A, Park, H, Structural Genomics Consortium (SGC) | Deposit date: | 2011-12-22 | Release date: | 2013-01-09 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of human CYP7A1 in complex with 7-ketocholesterol To be Published
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4G3J
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![BU of 4g3j by Molmil](/molmil-images/mine/4g3j) | Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the VNI derivative (R)-N-(1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide [R-VNI-triazole (VNT)] | Descriptor: | N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-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, Waterman, M.R, Lepesheva, G.I. | Deposit date: | 2012-07-14 | Release date: | 2013-07-17 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | VFV as a New Effective CYP51 Structure-Derived Drug Candidate for Chagas Disease and Visceral Leishmaniasis. J Infect Dis, 212, 2015
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4G7G
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![BU of 4g7g by Molmil](/molmil-images/mine/4g7g) | Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the VNI derivative (R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide [VNI/VNF (VFV)] | 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, Waterman, M.R, Lepesheva, G.I. | Deposit date: | 2012-07-20 | Release date: | 2013-07-24 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | VFV as a New Effective CYP51 Structure-Derived Drug Candidate for Chagas Disease and Visceral Leishmaniasis. J Infect Dis, 212, 2015
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4H6O
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![BU of 4h6o by Molmil](/molmil-images/mine/4h6o) | Sterol 14-alpha demethylase (CYP51)from Trypanosoma cruzi in complex with the inhibitor NEU321 (1-(3-(4-chloro-3,5-dimethylphenoxy)benzyl)-1H-imidazole | Descriptor: | 1-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1H-imidazole, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14-alpha demethylase | Authors: | Wawrzak, Z, Hargrove, T.Y, Pollastri, M.P, Lepesheva, G.I. | Deposit date: | 2012-09-19 | Release date: | 2013-03-20 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Antitrypanosomal Lead Discovery: Identification of a Ligand-Efficient Inhibitor of Trypanosoma cruzi CYP51 and Parasite Growth. J.Med.Chem., 56, 2013
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8OTZ
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![BU of 8otz by Molmil](/molmil-images/mine/8otz) | 48-nm repeat of the native axonemal doublet microtubule from bovine sperm | Descriptor: | ATP6V1F neighbor, CFAP97 domain containing 1, Chromosome 13 C20orf85 homolog, ... | Authors: | Leung, M.R, Zeng, J, Zhang, R, Zeev-Ben-Mordehai, T. | Deposit date: | 2023-04-21 | Release date: | 2023-11-22 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Structural specializations of the sperm tail. Cell, 186, 2023
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3KHM
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![BU of 3khm by Molmil](/molmil-images/mine/3khm) | Crystal structure of sterol 14alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with inhibitor fluconazole | Descriptor: | 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14 alpha-demethylase | Authors: | Lepesheva, G.I, Hargrove, T.Y, Anderson, S, Wawrzak, Z, Waterman, M.R. | Deposit date: | 2009-10-30 | Release date: | 2009-11-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structural Insights into Inhibition of Sterol 14{alpha}-Demethylase in the Human Pathogen Trypanosoma cruzi. J.Biol.Chem., 285, 2010
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3KSW
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![BU of 3ksw by Molmil](/molmil-images/mine/3ksw) | Crystal structure of sterol 14alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with an inhibitor VNF ((4-(4-chlorophenyl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]benzamide) | Descriptor: | 4'-chloro-N-[(1R)-2-(1H-imidazol-1-yl)-1-phenylethyl]biphenyl-4-carboxamide, PROTOPORPHYRIN IX CONTAINING FE, Sterol 14-alpha demethylase | Authors: | Lepesheva, G.I, Hargrove, T.Y, Anderson, S, Wawrzak, Z, Waterman, M.R. | Deposit date: | 2009-11-23 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Structural Insights into Inhibition of Sterol 14{alpha}-Demethylase in the Human Pathogen Trypanosoma cruzi. J.Biol.Chem., 285, 2010
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7TGH
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![BU of 7tgh by Molmil](/molmil-images/mine/7tgh) | Cryo-EM structure of respiratory super-complex CI+III2 from Tetrahymena thermophila | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 2 iron, ... | Authors: | Zhou, L, Maldonado, M, Padavannil, A, Guo, F, Letts, J.A. | Deposit date: | 2022-01-07 | Release date: | 2022-04-06 | Last modified: | 2022-07-20 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | Structures of Tetrahymena 's respiratory chain reveal the diversity of eukaryotic core metabolism. Science, 376, 2022
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1XK3
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![BU of 1xk3 by Molmil](/molmil-images/mine/1xk3) | NADPH- and Ascorbate-Supported Heme Oxygenase Reactions are Distinct. Regiospecificity of Heme Cleavage by the R183E Mutant | Descriptor: | Heme oxygenase 1, NITRIC OXIDE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Wang, J, Lad, L, Poulos, T.L, Ortiz de montellano, P.R. | Deposit date: | 2004-09-26 | Release date: | 2004-11-09 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Regiospecificity determinants of human heme oxygenase: differential NADPH- and ascorbate-dependent heme cleavage by the R183E mutant. J.Biol.Chem., 280, 2005
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8RHZ
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![BU of 8rhz by Molmil](/molmil-images/mine/8rhz) | Structure of CUL9-RBX1 ubiquitin E3 ligase complex in unneddylated conformation - symmetry expanded unneddylated dimer | Descriptor: | Cullin-9, E3 ubiquitin-protein ligase RBX1, ZINC ION | Authors: | Hopf, L.V.M, Horn-Ghetko, D, Prabu, J.R, Schulman, B.A. | Deposit date: | 2023-12-17 | Release date: | 2024-04-17 | Last modified: | 2024-07-31 | Method: | ELECTRON MICROSCOPY (3.37 Å) | Cite: | Noncanonical assembly, neddylation and chimeric cullin-RING/RBR ubiquitylation by the 1.8 MDa CUL9 E3 ligase complex. Nat.Struct.Mol.Biol., 31, 2024
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