3ZLS
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![BU of 3zls by Molmil](/molmil-images/mine/3zls) | Crystal structure of MEK1 in complex with fragment 6 | Descriptor: | 1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, SODIUM ION | Authors: | Amaning, K, Lowinsky, M, Vallee, F, Steier, V, Marcireau, C, Ugolini, A, Delorme, C, McCort, G, Andouche, C, Vougier, S, Llopart, S, Halland, N, Rak, A. | Deposit date: | 2013-02-04 | Release date: | 2013-05-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1. Bioorg.Med.Chem.Lett., 23, 2013
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3ZM4
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![BU of 3zm4 by Molmil](/molmil-images/mine/3zm4) | Crystal structure of MEK1 in complex with fragment 1 | Descriptor: | 7-chloranyl-6-[(3S)-pyrrolidin-3-yl]oxy-2H-isoquinolin-1-one, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 | Authors: | Amaning, K, Lowinsky, M, Vallee, F, Steier, V, Marcireau, C, Ugolini, A, Delorme, C, McCort, G, Andouche, C, Vougier, S, Llopart, S, Halland, N, Rak, A. | Deposit date: | 2013-02-05 | Release date: | 2013-05-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1. Bioorg.Med.Chem.Lett., 23, 2013
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3ZLW
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![BU of 3zlw by Molmil](/molmil-images/mine/3zlw) | Crystal structure of MEK1 in complex with fragment 3 | Descriptor: | (1R)-1-hydroxy-1-methyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 MAPK/ERK KINASE 1, MEK 1, ... | Authors: | Amaning, K, Lowinsky, M, Vallee, F, Steier, V, Marcireau, C, Ugolini, A, Delorme, C, McCort, G, Andouche, C, Vougier, S, Llopart, S, Halland, N, Rak, A. | Deposit date: | 2013-02-04 | Release date: | 2013-05-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1. Bioorg.Med.Chem.Lett., 23, 2013
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7RTQ
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![BU of 7rtq by Molmil](/molmil-images/mine/7rtq) | Sterol 14alpha demethylase (CYP51) from Naegleria fowleri in complex with an inhibitor R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide | Descriptor: | N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide, PROTOPORPHYRIN IX CONTAINING FE, Protein CYP51 | Authors: | Lepesheva, G.I, Hargrove, T.Y, Wawrzak, Z. | Deposit date: | 2021-08-13 | Release date: | 2021-11-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Relaxed Substrate Requirements of Sterol 14 alpha-Demethylase from Naegleria fowleri Are Accompanied by Resistance to Inhibition. J.Med.Chem., 64, 2021
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5JIG
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![BU of 5jig by Molmil](/molmil-images/mine/5jig) | Crytsal structure of Wss1 from S. pombe | Descriptor: | NICKEL (II) ION, OXYGEN MOLECULE, Ubiquitin and WLM domain-containing metalloprotease SPCC1442.07c | Authors: | Groll, M, Stingele, J, Boulton, S. | Deposit date: | 2016-04-22 | Release date: | 2016-11-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1 Å) | Cite: | Mechanism and Regulation of DNA-Protein Crosslink Repair by the DNA-Dependent Metalloprotease SPRTN. Mol.Cell, 64, 2016
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5LN5
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![BU of 5ln5 by Molmil](/molmil-images/mine/5ln5) | |
5BUH
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![BU of 5buh by Molmil](/molmil-images/mine/5buh) | Influenza PB2 bound to a hydroxymethyl azaindole inhibitor | Descriptor: | N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide, Polymerase basic protein 2 | Authors: | Jacobs, M.D. | Deposit date: | 2015-06-03 | Release date: | 2016-06-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Novel 2-Substituted 7-Azaindole and 7-Azaindazole Analogues as Potential Antiviral Agents for the Treatment of Influenza. ACS Med Chem Lett, 8, 2017
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4RZ2
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![BU of 4rz2 by Molmil](/molmil-images/mine/4rz2) | |
4RZ3
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![BU of 4rz3 by Molmil](/molmil-images/mine/4rz3) | Crystal structure of the MinD-like ATPase FlhG | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Site-determining protein | Authors: | Schuhmacher, J.S, Bange, G. | Deposit date: | 2014-12-18 | Release date: | 2015-03-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | MinD-like ATPase FlhG effects location and number of bacterial flagella during C-ring assembly. Proc.Natl.Acad.Sci.USA, 112, 2015
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5DEC
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![BU of 5dec by Molmil](/molmil-images/mine/5dec) | |
6ZLY
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![BU of 6zly by Molmil](/molmil-images/mine/6zly) | |
6B8A
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![BU of 6b8a by Molmil](/molmil-images/mine/6b8a) | Crystal structure of MvfR ligand binding domain in complex with M64 | Descriptor: | 2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide, COBALT HEXAMMINE(III), DNA-binding transcriptional regulator | Authors: | Kitao, T, Steinbacher, S, Maskos, K, Blaesse, M, Rahme, L.G. | Deposit date: | 2017-10-05 | Release date: | 2018-01-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Molecular Insights into Function and Competitive Inhibition ofPseudomonas aeruginosaMultiple Virulence Factor Regulator. MBio, 9, 2018
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6T9C
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![BU of 6t9c by Molmil](/molmil-images/mine/6t9c) | |
6G12
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![BU of 6g12 by Molmil](/molmil-images/mine/6g12) | Crystal structure of GMPPNP bound RbgA from S. aureus | Descriptor: | PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, Ribosome biogenesis GTPase A | Authors: | Pausch, P, Bange, G. | Deposit date: | 2018-03-20 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.929 Å) | Cite: | Structural basis for (p)ppGpp-mediated inhibition of the GTPase RbgA. J. Biol. Chem., 293, 2018
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6G14
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![BU of 6g14 by Molmil](/molmil-images/mine/6g14) | Crystal structure of ppGpp bound RbgA from S. aureus | Descriptor: | GUANOSINE-5',3'-TETRAPHOSPHATE, Ribosome biogenesis GTPase A | Authors: | Pausch, P, Bange, G. | Deposit date: | 2018-03-20 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural basis for (p)ppGpp-mediated inhibition of the GTPase RbgA. J. Biol. Chem., 293, 2018
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6G15
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![BU of 6g15 by Molmil](/molmil-images/mine/6g15) | Crystal structure of pppGpp bound RbgA from S. aureus | Descriptor: | Ribosome biogenesis GTPase A, guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrogen diphosphate) | Authors: | Pausch, P, Bange, G. | Deposit date: | 2018-03-20 | Release date: | 2018-11-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural basis for (p)ppGpp-mediated inhibition of the GTPase RbgA. J. Biol. Chem., 293, 2018
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6G0Z
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![BU of 6g0z by Molmil](/molmil-images/mine/6g0z) | Crystal structure of GDP bound RbgA from S. aureus | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Ribosome biogenesis GTPase A | Authors: | Pausch, P, Bange, G. | Deposit date: | 2018-03-20 | Release date: | 2018-11-07 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural basis for (p)ppGpp-mediated inhibition of the GTPase RbgA. J. Biol. Chem., 293, 2018
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3ZLX
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![BU of 3zlx by Molmil](/molmil-images/mine/3zlx) | Crystal structure of MEK1 in complex with fragment 18 | Descriptor: | 7-choro-6-[(3R)-pyrrolidin-3-ylmethoxy]isoquinolin-1(2H)-one, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 | Authors: | Amaning, K, Lowinsky, M, Vallee, F, Steier, V, Marcireau, C, Ugolini, A, Delorme, C, McCort, G, Andouche, C, Vougier, S, Llopart, S, Halland, N, Rak, A. | Deposit date: | 2013-02-04 | Release date: | 2013-05-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1. Bioorg.Med.Chem.Lett., 23, 2013
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3ZLY
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![BU of 3zly by Molmil](/molmil-images/mine/3zly) | Crystal structure of MEK1 in complex with fragment 8 | Descriptor: | 3-AMINO-1H-INDAZOLE-4-CARBONITRILE, DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, SODIUM ION | Authors: | Amaning, K, Lowinsky, M, Vallee, F, Steier, V, Marcireau, C, Ugolini, A, Delorme, C, McCort, G, Andouche, C, Vougier, S, Llopart, S, Halland, N, Rak, A. | Deposit date: | 2013-02-04 | Release date: | 2013-05-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | The Use of Virtual Screening and Differential Scanning Fluorimetry for the Rapid Identification of Fragments Active Against Mek1. Bioorg.Med.Chem.Lett., 23, 2013
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3R8I
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![BU of 3r8i by Molmil](/molmil-images/mine/3r8i) | Crystal Structure of PPARgamma with an achiral ureidofibrate derivative (RT86) | Descriptor: | 2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylpropanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Pochetti, G, Montanari, R, Loiodice, F, Laghezza, A, Fracchiolla, G, Lavecchia, A, Novellino, E, Crestani, M. | Deposit date: | 2011-03-24 | Release date: | 2012-01-11 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Synthesis, characterization and biological evaluation of ureidofibrate-like derivatives endowed with peroxisome proliferator-activated receptor activity. J.Med.Chem., 55, 2012
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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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6CR2
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![BU of 6cr2 by Molmil](/molmil-images/mine/6cr2) | Crystal structure of sterol 14-alpha demethylase (CYP51B) from Aspergillus fumigatus in complex with the VNI derivative N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl)-1,3,4-oxadiazol-2-yl)benzamide | Descriptor: | 14-alpha sterol demethylase Cyp51B, N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Friggeri, L, Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | Deposit date: | 2018-03-16 | Release date: | 2018-06-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Sterol 14 alpha-Demethylase Structure-Based Design of VNI (( R)- N-(1-(2,4-Dichlorophenyl)-2-(1 H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide)) Derivatives To Target Fungal Infections: Synthesis, Biological Evaluation, and Crystallographic Analysis. J. Med. Chem., 61, 2018
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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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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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