3NLK
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![BU of 3nlk by Molmil](/molmil-images/mine/3nlk) | Structure of neuronal nitric oxide synthase R349A mutant heme domain in complex with 6-{{(3'S,4'S)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Delker, S.L, Poulos, T.L. | Deposit date: | 2010-06-21 | Release date: | 2010-11-03 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives. J.Med.Chem., 53, 2010
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6CO3
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![BU of 6co3 by Molmil](/molmil-images/mine/6co3) | aducanumab abeta complex | Descriptor: | ALA-GLU-PHE-ARG-HIS-ASP, Fab heavy chain, Fab light chain, ... | Authors: | Arndt, J.W. | Deposit date: | 2018-03-10 | Release date: | 2018-05-02 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.384 Å) | Cite: | Structural and kinetic basis for the selectivity of aducanumab for aggregated forms of amyloid-beta. Sci Rep, 8, 2018
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6CNY
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![BU of 6cny by Molmil](/molmil-images/mine/6cny) | 2.3 Angstrom Structure of Phosphodiesterase treated Vivid (complex with FMN) | Descriptor: | FLAVIN MONONUCLEOTIDE, Vivid PAS protein VVD | Authors: | Zoltowski, B.D, Shabalin, I.G, Kowiel, M, Porebski, P.J, Crane, B.R, Bilwes, A.M. | Deposit date: | 2018-03-09 | Release date: | 2018-03-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Conformational switching in the fungal light sensor Vivid. Science, 316, 2007
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4NCR
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![BU of 4ncr by Molmil](/molmil-images/mine/4ncr) | Crystal structure of M. tuberculosis DprE1 in complex with PBTZ169 | Descriptor: | 2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Neres, J, Pojer, F, Cole, S.T. | Deposit date: | 2013-10-25 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.881 Å) | Cite: | Towards a new combination therapy for tuberculosis with next generation benzothiazinones. EMBO Mol Med, 6, 2014
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6CQ1
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![BU of 6cq1 by Molmil](/molmil-images/mine/6cq1) | BCL6 BTB domain in complex with 15a | Descriptor: | 2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide, B-cell lymphoma 6 protein | Authors: | Linhares, B.M, Cheng, H, Xue, F, Cierpicki, T. | Deposit date: | 2018-03-14 | Release date: | 2019-03-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.69921041 Å) | Cite: | Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design. J.Med.Chem., 61, 2018
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6CPU
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![BU of 6cpu by Molmil](/molmil-images/mine/6cpu) | Crystal structure of yeast caPDE2 | Descriptor: | MAGNESIUM ION, Phosphodiesterase, ZINC ION | Authors: | Ke, H, Wang, y. | Deposit date: | 2018-03-14 | Release date: | 2019-02-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal Structures of Candida albicans Phosphodiesterase 2 and Implications for Its Biological Functions. Biochemistry, 57, 2018
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3NLI
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![BU of 3nli by Molmil](/molmil-images/mine/3nli) | Structure of endothelial nitric oxide synthase N368D mutant heme domain complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Delker, S.L, Li, H, Poulos, T.L. | Deposit date: | 2010-06-21 | Release date: | 2010-11-03 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives. J.Med.Chem., 53, 2010
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4NI1
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![BU of 4ni1 by Molmil](/molmil-images/mine/4ni1) | Quaternary R CO-liganded hemoglobin structure in complex with a thiol containing compound | Descriptor: | 5-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | Authors: | Safo, M.K, Meadows, J, Ko, T.-P, Nakagawa, A, Zapol, W. | Deposit date: | 2013-11-05 | Release date: | 2014-09-17 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification of a Small Molecule that Increases Hemoglobin Oxygen Affinity and Reduces SS Erythrocyte Sickling. Acs Chem.Biol., 9, 2014
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3NF8
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![BU of 3nf8 by Molmil](/molmil-images/mine/3nf8) | Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design | Descriptor: | 6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETIC ACID, Integrase, ... | Authors: | Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D. | Deposit date: | 2010-06-09 | Release date: | 2011-04-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design ANTIVIR.CHEM.CHEMOTHER., 21, 2011
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4NK3
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![BU of 4nk3 by Molmil](/molmil-images/mine/4nk3) | Amp-c beta-lactamase (pseudomonas aeruginosa) in complex with mk-7655 | Descriptor: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase | Authors: | Scapin, G, Lu, J, Fitzgerald, P.M.D, Sharma, N. | Deposit date: | 2013-11-12 | Release date: | 2014-02-19 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of MK-7655, a beta-lactamase inhibitor for combination with Primaxin(). Bioorg.Med.Chem.Lett., 24, 2014
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4D6U
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![BU of 4d6u by Molmil](/molmil-images/mine/4d6u) | Cytochrome bc1 bound to the 4(1H)-pyridone GSK932121 | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, 3-chloro-6-(hydroxymethyl)-2-methyl-5-{4-[3-(trifluoromethoxy)phenoxy]phenyl}pyridin-4-ol, CARDIOLIPIN, ... | Authors: | Capper, M.J, ONeill, P.M, Fisher, N, Strange, R.W, Moss, D, Ward, S.A, Berry, N.G, Lawrenson, A.S, Hasnain, S.S, Biagini, G.A, Antonyuk, S.V. | Deposit date: | 2014-11-14 | Release date: | 2015-01-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (4.09 Å) | Cite: | Antimalarial 4(1H)-Pyridones Bind to the Qi Site of Cytochrome Bc1. Proc.Natl.Acad.Sci.USA, 112, 2015
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4N79
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![BU of 4n79 by Molmil](/molmil-images/mine/4n79) | Structure of Cathepsin K-dermatan sulfate complex | Descriptor: | Cathepsin K, alpha-L-idopyranuronic acid-(1-3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose-(1-4)-alpha-L-idopyranuronic acid-(1-3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose-(1-4)-alpha-L-idopyranuronic acid-(1-3)-2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose | Authors: | Aguda, A.H, Nguyen, N.T, Bromme, D, Brayer, G.D. | Deposit date: | 2013-10-15 | Release date: | 2014-11-26 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Structural basis of collagen fiber degradation by cathepsin K. Proc.Natl.Acad.Sci.USA, 111, 2014
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6CNR
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![BU of 6cnr by Molmil](/molmil-images/mine/6cnr) | aducanumab apo Fab | Descriptor: | Aducanumab heavy chain, Aducanumab light chain, SULFATE ION | Authors: | Arndt, J.W. | Deposit date: | 2018-03-08 | Release date: | 2018-05-02 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structural and kinetic basis for the selectivity of aducanumab for aggregated forms of amyloid-beta. Sci Rep, 8, 2018
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4CUZ
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![BU of 4cuz by Molmil](/molmil-images/mine/4cuz) | Crystal structure of S. aureus FabI in complex with NADPH and PT173 | Descriptor: | 1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one, ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH], NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Schiebel, J, Chang, A, Shah, S, Tonge, P.J, Kisker, C. | Deposit date: | 2014-03-22 | Release date: | 2014-04-16 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor. J.Biol.Chem., 289, 2014
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3NFA
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![BU of 3nfa by Molmil](/molmil-images/mine/3nfa) | Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design | Descriptor: | 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETIC ACID, Integrase, ... | Authors: | Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D. | Deposit date: | 2010-06-10 | Release date: | 2011-04-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design ANTIVIR.CHEM.CHEMOTHER., 21, 2011
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4CMK
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4CM6
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![BU of 4cm6 by Molmil](/molmil-images/mine/4cm6) | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | Descriptor: | (E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Barrack, K.L, Hunter, W.N. | Deposit date: | 2014-01-15 | Release date: | 2015-01-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1. J.Med.Chem., 57, 2014
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6CZD
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![BU of 6czd by Molmil](/molmil-images/mine/6czd) | Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with adenosine diphosphate | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP-dependent dethiobiotin synthetase BioD, MAGNESIUM ION | Authors: | Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W. | Deposit date: | 2018-04-09 | Release date: | 2018-10-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Precipitant-ligand exchange technique reveals the ADP binding mode in Mycobacterium tuberculosis dethiobiotin synthetase. Acta Crystallogr D Struct Biol, 74, 2018
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4MW1
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![BU of 4mw1 by Molmil](/molmil-images/mine/4mw1) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-thiophen-3-ylurea (Chem 1444) | Descriptor: | 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-thiophen-3-ylurea, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Koh, C.Y, Kim, J.E, Wetzel, A.B, de van der Schueren, W.J, Shibata, S, Liu, J, Zhang, Z, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2013-09-24 | Release date: | 2014-04-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.494 Å) | Cite: | Structures of Trypanosoma brucei Methionyl-tRNA Synthetase with Urea-Based Inhibitors Provide Guidance for Drug Design against Sleeping Sickness. Plos Negl Trop Dis, 8, 2014
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3NLE
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![BU of 3nle by Molmil](/molmil-images/mine/3nle) | Structure of endothelial nitric oxide synthase heme domain complexed with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Ji, H, Delker, S.L, Li, H, Martasek, P, Roman, L, Poulos, T.L, Silverman, R.B. | Deposit date: | 2010-06-21 | Release date: | 2010-11-03 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives. J.Med.Chem., 53, 2010
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4CGN
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![BU of 4cgn by Molmil](/molmil-images/mine/4cgn) | Leishmania major N-myristoyltransferase in complex with a piperidinylindole inhibitor | Descriptor: | 2-(4-fluorophenyl)-N-(3-piperidin-4-yl-1H-indol-5-yl)ethanamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, ... | Authors: | Brannigan, J.A, Roberts, S.M, Bell, A.S, Hutton, J.A, Smith, D.F, Tate, E.W, Leatherbarrow, R.J, Wilkinson, A.J. | Deposit date: | 2013-11-25 | Release date: | 2014-07-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Diverse Modes of Binding in Structures of Leishmania Major N-Myristoyltransferase with Selective Inhibitors Iucrj, 1, 2014
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4CMA
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![BU of 4cma by Molmil](/molmil-images/mine/4cma) | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | Descriptor: | 5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Barrack, K.L, Hunter, W.N. | Deposit date: | 2014-01-15 | Release date: | 2015-01-21 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1. J.Med.Chem., 57, 2014
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6FM7
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![BU of 6fm7 by Molmil](/molmil-images/mine/6fm7) | Crystal structure of the class C beta-lactamase TRU-1 from Aeromonas enteropelogenes in complex with avibactam | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, 1,2-ETHANEDIOL, Beta-lactamase, ... | Authors: | Pozzi, C, De Luca, F, Benvenuti, M, Di Pisa, F, Docquier, J.D, Mangani, S. | Deposit date: | 2018-01-30 | Release date: | 2018-05-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Atomic-Resolution Structure of a Class C beta-Lactamase and Its Complex with Avibactam. ChemMedChem, 13, 2018
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6CWQ
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![BU of 6cwq by Molmil](/molmil-images/mine/6cwq) | |
4N1T
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![BU of 4n1t by Molmil](/molmil-images/mine/4n1t) | Structure of human MTH1 in complex with TH287 | Descriptor: | 6-(2,3-dichlorophenyl)-N~4~-methylpyrimidine-2,4-diamine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | Authors: | Berntsson, R.P.-A, Jemth, A, Gustafsson, R, Svensson, L.M, Helleday, T, Stenmark, P. | Deposit date: | 2013-10-04 | Release date: | 2014-04-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | MTH1 inhibition eradicates cancer by preventing sanitation of the dNTP pool. Nature, 508, 2014
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