6JKH
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![BU of 6jkh by Molmil](/molmil-images/mine/6jkh) | The NAD+-bound form of human NSDHL | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Sterol-4-alpha-carboxylate 3-dehydrogenase, decarboxylating | Authors: | Kim, D, Lee, S.J, Lee, B. | Deposit date: | 2019-02-28 | Release date: | 2020-03-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal structures of human NSDHL and development of its novel inhibitor with the potential to suppress EGFR activity. Cell.Mol.Life Sci., 78, 2021
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6T33
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![BU of 6t33 by Molmil](/molmil-images/mine/6t33) | The unusual structure of Ruminococcin C1 antimicrobial peptide confers activity against clinical pathogens | Descriptor: | Ruminococcin C | Authors: | Chiumento, S, Roblin, C, Bornet, O, Nouailler, M, Muller, C, Basset, C, Kieffer-Jaquinod, S, Coute, Y, Torelli, S, Le Pape, L, Shunemann, V, Jeannot, K, Nicoletti, C, Iranzo, O, Maresca, M, Giardina, T, Fons, M, Devillard, E, Perrier, J, Atta, M, Guerlesquin, F, Lafond, M, Duarte, V. | Deposit date: | 2019-10-10 | Release date: | 2020-08-12 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | The unusual structure of Ruminococcin C1 antimicrobial peptide confers clinical properties. Proc.Natl.Acad.Sci.USA, 117, 2020
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3RQM
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![BU of 3rqm by Molmil](/molmil-images/mine/3rqm) | Structure of the neuronal nitric oxide synthase heme domain in complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[(2R)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Delker, S.L, Poulos, T.L. | Deposit date: | 2011-04-28 | Release date: | 2012-05-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase. Bioorg.Med.Chem., 21, 2013
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6JPA
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![BU of 6jpa by Molmil](/molmil-images/mine/6jpa) | Rabbit Cav1.1-Verapamil Complex | Descriptor: | (2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile, (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | Authors: | Zhao, Y, Huang, G, Wu, J, Yan, N. | Deposit date: | 2019-03-26 | Release date: | 2019-06-12 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | Molecular Basis for Ligand Modulation of a Mammalian Voltage-Gated Ca2+Channel. Cell, 177, 2019
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6T5Y
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![BU of 6t5y by Molmil](/molmil-images/mine/6t5y) | Crystal structure of AmpC from E.coli with Zidebactam (WCK 5107) | Descriptor: | (2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide, Beta-lactamase, CHLORIDE ION, ... | Authors: | Lang, P.A, Leissing, T.M, Schofield, C.J, Brem, J. | Deposit date: | 2019-10-17 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structural Investigations of the Inhibition of Escherichia coli AmpC beta-Lactamase by Diazabicyclooctanes. Antimicrob.Agents Chemother., 65, 2021
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3RQ7
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![BU of 3rq7 by Molmil](/molmil-images/mine/3rq7) | Polo-like kinase 1 Polo box domain in complex with a C6H5(CH2)8-derivatized peptide inhibitor | Descriptor: | C6H5(CH2)8-derivatized peptide inhibitor, Serine/threonine-protein kinase PLK1 | Authors: | Liu, F, Park, J.-E, Qian, W.-J, Lim, D.C, Graber, M, Berg, T, Yaffe, M.B, Lee, K.S, Burke Jr, T.R. | Deposit date: | 2011-04-27 | Release date: | 2011-07-20 | Last modified: | 2012-12-12 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Serendipitous alkylation of a Plk1 ligand uncovers a new binding channel. Nat.Chem.Biol., 7, 2011
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6JSF
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![BU of 6jsf by Molmil](/molmil-images/mine/6jsf) | Crystal Structure of BACE1 in complex with N-(3-((4S,5S)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ... | Authors: | Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I. | Deposit date: | 2019-04-08 | Release date: | 2019-08-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2. J.Med.Chem., 62, 2019
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6T65
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6T6I
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![BU of 6t6i by Molmil](/molmil-images/mine/6t6i) | |
6TAZ
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![BU of 6taz by Molmil](/molmil-images/mine/6taz) | Timeless couples G quadruplex detection with processing by DDX11 during DNA replication | Descriptor: | Protein timeless homolog | Authors: | Lerner Koch, L, Holzer, S, Kilkenny, M.L, Murat, P, Svikovic, S, Schiavone, D, Bittleston, A, Maman, J.D, Branzei, D, Stott, K, Pellegrini, L, Sale, E.J. | Deposit date: | 2019-10-31 | Release date: | 2020-07-01 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Timeless couples G-quadruplex detection with processing by DDX11 helicase during DNA replication. Embo J., 39, 2020
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2VTJ
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![BU of 2vtj by Molmil](/molmil-images/mine/2vtj) | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design | Descriptor: | 4-[(6-chloropyrazin-2-yl)amino]benzenesulfonamide, CELL DIVISION PROTEIN KINASE 2, GLYCEROL | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | Deposit date: | 2008-05-15 | Release date: | 2008-08-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. J.Med.Chem., 51, 2008
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2VTT
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![BU of 2vtt by Molmil](/molmil-images/mine/2vtt) | Identification of N-(4-piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H- pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. | Descriptor: | 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide, CELL DIVISION PROTEIN KINASE 2 | Authors: | Wyatt, P.G, Woodhead, A.J, Boulstridge, J.A, Berdini, V, Carr, M.G, Cross, D.M, Danillon, D, Davis, D.J, Devine, L.A, Early, T.R, Feltell, R.E, Lewis, E.J, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Reule, M, Saxty, G, Seavers, L.C.A, Smith, D, Squires, M.S, Trewartha, G, Walker, M.T, Woolford, A.J. | Deposit date: | 2008-05-15 | Release date: | 2008-08-05 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Identification of N-(4-Piperidinyl)-4-(2,6-Dichlorobenzoylamino)-1H-Pyrazole-3-Carboxamide (at7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design. J.Med.Chem., 51, 2008
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2W1F
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![BU of 2w1f by Molmil](/molmil-images/mine/2w1f) | Structure determination of Aurora Kinase in complex with inhibitor | Descriptor: | N-[3-(1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE 6 | Authors: | Howard, S, Berdini, V, Boulstridge, J.A, Carr, M.G, Cross, D.M, Curry, J, Devine, L.A, Early, T.R, Fazal, L, Gill, A.L, Heathcote, M, Maman, S, Matthews, J.E, McMenamin, R.L, Navarro, E.F, O'Brien, M.A, O'Reilly, M, Rees, D.C, Reule, M, Tisi, D, Williams, G, Vinkovic, M, Wyatt, P.G. | Deposit date: | 2008-10-17 | Release date: | 2009-01-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity. J.Med.Chem., 52, 2009
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3RCF
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![BU of 3rcf by Molmil](/molmil-images/mine/3rcf) | Human cyclophilin D complexed with N-[(4-aminophenyl)sulfonyl]benzamide | Descriptor: | N-[(4-aminophenyl)sulfonyl]benzamide, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | Authors: | Colliandre, L, Ahmed-Belkacem, H, Bessin, Y, Pawlotsky, J.M, Guichou, J.F. | Deposit date: | 2011-03-31 | Release date: | 2012-03-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Fragment-based discovery of a new family of non-peptidic small-molecule cyclophilin inhibitors with potent antiviral activities. Nat Commun, 7, 2016
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2W3E
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6JV4
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![BU of 6jv4 by Molmil](/molmil-images/mine/6jv4) | Crystal structure of metallo-beta-lactamase VMB-1 | Descriptor: | CITRIC ACID, VMB-1, ZINC ION | Authors: | Cheng, Q, Chen, S. | Deposit date: | 2019-04-15 | Release date: | 2019-11-27 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Genetic and Biochemical Characterization of VMB-1, a Novel Metallo-beta-Lactamase Encoded by a Conjugative, Broad-Host Range IncC Plasmid from Vibrio spp. Adv Biosyst, 4, 2020
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3F0U
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![BU of 3f0u by Molmil](/molmil-images/mine/3f0u) | Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH and 2,4-Diamino-5-[3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6-methylpyrimidine | Descriptor: | 5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Trimethoprim-sensitive dihydrofolate reductase | Authors: | Anderson, A.C, Frey, K.M, Liu, J, Lombardo, M.N. | Deposit date: | 2008-10-26 | Release date: | 2009-03-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structures of wild-type and mutant methicillin-resistant Staphylococcus aureus dihydrofolate reductase reveal an alternate conformation of NADPH that may be linked to trimethoprim resistance. J.Mol.Biol., 387, 2009
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2W3D
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![BU of 2w3d by Molmil](/molmil-images/mine/2w3d) | |
2WBA
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![BU of 2wba by Molmil](/molmil-images/mine/2wba) | Properties of Trypanothione Reductase From T. brucei | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Jones, D, Ariza, A, Chow, W.H.A, Oza, S.L, Fairlamb, A.H. | Deposit date: | 2009-02-24 | Release date: | 2009-11-24 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Comparative Structural, Kinetic and Inhibitor Studies of Trypanosoma Brucei Trypanothione Reductase with T. Cruzi. Mol.Biochem.Parasitol., 169, 2010
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2W13
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![BU of 2w13 by Molmil](/molmil-images/mine/2w13) | High-resolution crystal structure of the P-I snake venom metalloproteinase BaP1 in complex with a peptidomimetic: insights into inhibitor binding | Descriptor: | (2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE, ACETATE ION, GLYCEROL, ... | Authors: | Lingott, T.J, Schleberger, C, Gutierrez, J.M, Merfort, I. | Deposit date: | 2008-10-14 | Release date: | 2009-06-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | High-Resolution Crystal Structure of the Snake Venom Metalloproteinase Bap1 Complexed with a Peptidomimetic: Insight Into Inhibitor Binding. Biochemistry, 48, 2009
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6T1Z
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![BU of 6t1z by Molmil](/molmil-images/mine/6t1z) | LmrP from L. lactis, in an outward-open conformation, bound to Hoechst 33342 | Descriptor: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHATE, 2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, DODECYL-ALPHA-D-MALTOSIDE, ... | Authors: | Hutchin, A, Debruycker, V, Masureel, M, Legrand, P, Remaut, H, Govaerts, C. | Deposit date: | 2019-10-07 | Release date: | 2020-07-29 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | An embedded lipid in the multidrug transporter LmrP suggests a mechanism for polyspecificity. Nat.Struct.Mol.Biol., 27, 2020
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6HNR
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![BU of 6hnr by Molmil](/molmil-images/mine/6hnr) | Trypanosoma brucei PTR1 in complex with the triazine inhibitor 1 (F217) | Descriptor: | 1-(3,4-dichlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine, ACETATE ION, GLYCEROL, ... | Authors: | Landi, G, Pozzi, C, Mangani, S. | Deposit date: | 2018-09-17 | Release date: | 2019-05-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Structural Insights into the Development of Cycloguanil Derivatives asTrypanosoma bruceiPteridine-Reductase-1 Inhibitors. Acs Infect Dis., 5, 2019
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6TOG
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![BU of 6tog by Molmil](/molmil-images/mine/6tog) | Crystal structure of human BCL6 BTB domain in complex with compound 5 | Descriptor: | 2-chloranyl-4-(cyclopropylmethylamino)pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, B-cell lymphoma 6 protein, ... | Authors: | Shetty, K, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2019-12-11 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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2W12
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![BU of 2w12 by Molmil](/molmil-images/mine/2w12) | High-resolution crystal structure of the P-I snake venom metalloproteinase BaP1 in complex with a peptidomimetic: insights into inhibitor binding | Descriptor: | (2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE, GLYCEROL, ZINC ION, ... | Authors: | Lingott, T.J, Schleberger, C, Gutierrez, J.M, Merfort, I. | Deposit date: | 2008-10-14 | Release date: | 2009-06-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | High-Resolution Crystal Structure of the Snake Venom Metalloproteinase Bap1 Complexed with a Peptidomimetic: Insight Into Inhibitor Binding. Biochemistry, 48, 2009
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3SJL
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![BU of 3sjl by Molmil](/molmil-images/mine/3sjl) | |