6AVQ
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![BU of 6avq by Molmil](/molmil-images/mine/6avq) | The Therapeutic Antibody LM609 Selectively Inhibits Ligand Binding to Human alpha-V beta-3 Integrin via Steric Hindrance | Descriptor: | Integrin alpha-V, Integrin beta-3, LM609 Fab heavy chain, ... | Authors: | Borst, A.J, James, Z.N, Zagotta, W.N, Ginsberg, M, Rey, F.A, DiMaio, F, Backovic, M, Veesler, D. | Deposit date: | 2017-09-04 | Release date: | 2017-11-01 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (35 Å) | Cite: | The Therapeutic Antibody LM609 Selectively Inhibits Ligand Binding to Human alpha V beta 3 Integrin via Steric Hindrance. Structure, 25, 2017
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4E3R
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![BU of 4e3r by Molmil](/molmil-images/mine/4e3r) | PLP-bound aminotransferase mutant crystal structure from Vibrio fluvialis | Descriptor: | Pyruvate transaminase, SODIUM ION, SULFATE ION | Authors: | Midelfort, K.S, Kumar, R, Han, S, Karmilowicz, M.J, McConnell, K, Gehlhaar, D.K, Mistry, A, Chang, J.S, Anderson, M, Vilalobos, A, Minshull, J, Govindarajan, S, Wong, J.W. | Deposit date: | 2012-03-10 | Release date: | 2012-10-10 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Redesigning and characterizing the substrate specificity and activity of Vibrio fluvialis aminotransferase for the synthesis of imagabalin. Protein Eng.Des.Sel., 26, 2013
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4MW0
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![BU of 4mw0 by Molmil](/molmil-images/mine/4mw0) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(2-hydroxyphenyl)urea (Chem 1392) | Descriptor: | 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(2-hydroxyphenyl)urea, 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 (2.201 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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4MXA
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![BU of 4mxa by Molmil](/molmil-images/mine/4mxa) | CDPK1 from Neospora caninum in complex with inhibitor RM-1-132 | Descriptor: | 3-(6-ethoxynaphthalen-2-yl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Calmodulin-like domain protein kinase isoenzyme gamma, related | Authors: | Merritt, E.A. | Deposit date: | 2013-09-26 | Release date: | 2013-10-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Neospora caninum Calcium-Dependent Protein Kinase 1 Is an Effective Drug Target for Neosporosis Therapy. Plos One, 9, 2014
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7MD4
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![BU of 7md4 by Molmil](/molmil-images/mine/7md4) | Insulin receptor ectodomain dimer complexed with two IRPA-3 partial agonists | Descriptor: | Insulin B chain, Insulin chain A, Isoform Short of Insulin receptor, ... | Authors: | Gomez-Llorente, Y, Zhou, H, Scapin, G. | Deposit date: | 2021-04-03 | Release date: | 2022-02-23 | Last modified: | 2022-03-02 | Method: | ELECTRON MICROSCOPY (4.5 Å) | Cite: | Functionally selective signaling and broad metabolic benefits by novel insulin receptor partial agonists. Nat Commun, 13, 2022
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6B1J
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![BU of 6b1j by Molmil](/molmil-images/mine/6b1j) | Crystal structure KPC-2 beta-lactamase complexed with WCK 5107 by soaking | Descriptor: | (2S,5R)-1-formyl-N'-[(3R)-piperidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide, 1,2-ETHANEDIOL, CITRIC ACID, ... | Authors: | van den Akker, F, Nguyen, N.Q. | Deposit date: | 2017-09-18 | Release date: | 2018-08-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Strategic Approaches to Overcome Resistance against Gram-Negative Pathogens Using beta-Lactamase Inhibitors and beta-Lactam Enhancers: Activity of Three Novel Diazabicyclooctanes WCK 5153, Zidebactam (WCK 5107), and WCK 4234. J. Med. Chem., 61, 2018
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7MD5
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![BU of 7md5 by Molmil](/molmil-images/mine/7md5) | Insulin receptor ectodomain dimer complexed with two IRPA-9 partial agonists | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Gomez-Llorente, Y, Zhou, H, Scapin, G. | Deposit date: | 2021-04-03 | Release date: | 2022-02-23 | Last modified: | 2022-03-02 | Method: | ELECTRON MICROSCOPY (5.2 Å) | Cite: | Functionally selective signaling and broad metabolic benefits by novel insulin receptor partial agonists. Nat Commun, 13, 2022
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4MQR
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![BU of 4mqr by Molmil](/molmil-images/mine/4mqr) | Mycobaterium tuberculosis transaminase BioA complexed with E)-5-hydroxy-4-(((Z)-isonicotinoyldiazenyl)methylene)-6-methyl-1,4-dihydropyridin-3-yl)methyl phosphate | Descriptor: | 1,2-ETHANEDIOL, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, [(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate | Authors: | Finzel, B.C, Dai, R. | Deposit date: | 2013-09-16 | Release date: | 2014-03-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Inhibition of Mycobacterium tuberculosis Transaminase BioA by Aryl Hydrazines and Hydrazides. Chembiochem, 15, 2014
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3PP3
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![BU of 3pp3 by Molmil](/molmil-images/mine/3pp3) | |
6APV
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![BU of 6apv by Molmil](/molmil-images/mine/6apv) | |
6H9B
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![BU of 6h9b by Molmil](/molmil-images/mine/6h9b) | 1,1-Diheterocyclic Ethylenes Derived from Quinaldine and Carbazole as New Tubulin Polymerization Inhibitors: Synthesis, Metabolism, and Biological Evaluation | Descriptor: | 9-methyl-3-[1-(2-methylquinolin-4-yl)ethenyl]carbazole, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | Authors: | Varela, P.F, Gigant, B. | Deposit date: | 2018-08-03 | Release date: | 2018-12-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | 1,1-Diheterocyclic Ethylenes Derived from Quinaldine and Carbazole as New Tubulin-Polymerization Inhibitors: Synthesis, Metabolism, and Biological Evaluation. J. Med. Chem., 62, 2019
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3PP4
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![BU of 3pp4 by Molmil](/molmil-images/mine/3pp4) | |
4E6Q
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![BU of 4e6q by Molmil](/molmil-images/mine/4e6q) | JAK2 kinase (JH1 domain) triple mutant in complex with compound 12 | Descriptor: | 1-(1-benzylpiperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2 | Authors: | Murray, J.M. | Deposit date: | 2012-03-15 | Release date: | 2012-05-30 | Last modified: | 2012-07-11 | Method: | X-RAY DIFFRACTION (1.948 Å) | Cite: | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors. J.Med.Chem., 55, 2012
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6DO6
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![BU of 6do6 by Molmil](/molmil-images/mine/6do6) | NMR solution structure of wild type apo hFABP1 at 308 K | Descriptor: | Fatty acid-binding protein, liver | Authors: | Scanlon, M.J, Mohanty, B, Doak, B.C, Patil, R. | Deposit date: | 2018-06-09 | Release date: | 2018-12-26 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | A ligand-induced structural change in fatty acid-binding protein 1 is associated with potentiation of peroxisome proliferator-activated receptor alpha agonists. J. Biol. Chem., 294, 2019
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4MW6
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![BU of 4mw6 by Molmil](/molmil-images/mine/4mw6) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea (Chem 1476) | Descriptor: | 1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl]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 (2.558 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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4ESG
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![BU of 4esg by Molmil](/molmil-images/mine/4esg) | X-ray structure of WDR5-MLL1 Win motif peptide binary complex | Descriptor: | Histone-lysine N-methyltransferase MLL, WD repeat-containing protein 5 | Authors: | Dharmarajan, V, Lee, J.-H, Patel, A, Skalnik, D.G, Cosgrove, M.S. | Deposit date: | 2012-04-23 | Release date: | 2012-05-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural basis for WDR5 interaction (Win) motif recognition in human SET1 family histone methyltransferases. J.Biol.Chem., 287, 2012
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6D4O
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![BU of 6d4o by Molmil](/molmil-images/mine/6d4o) | Eubacterium eligens beta-glucuronidase bound to an amoxapine-glucuronide conjugate | Descriptor: | (5aR,9aR)-2-chloro-11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5a,6,9,9a-tetrahydrodibenzo[b,f][1,4]oxazepine, Beta-glucuronidase, CHLORIDE ION, ... | Authors: | Pellock, S.J, Walton, W.G, Redinbo, M.R. | Deposit date: | 2018-04-18 | Release date: | 2018-07-25 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Gut Microbial beta-Glucuronidase Inhibition via Catalytic Cycle Interception. ACS Cent Sci, 4, 2018
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4EGA
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![BU of 4ega by Molmil](/molmil-images/mine/4ega) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor Chem 1320 | Descriptor: | 2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2012-03-30 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.698 Å) | Cite: | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012
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3NLQ
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![BU of 3nlq by Molmil](/molmil-images/mine/3nlq) | Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex with 6-{{(3'R,4'R)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | Descriptor: | 1,2-ETHANEDIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ... | 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 (2.15 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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4EQC
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![BU of 4eqc by Molmil](/molmil-images/mine/4eqc) | Crystal structure of PAK1 kinase domain in complex with FRAX597 inhibitor | Descriptor: | 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, CHLORIDE ION, Serine/threonine-protein kinase PAK 1 | Authors: | Maksimoska, J, Marmorstein, R. | Deposit date: | 2012-04-18 | Release date: | 2013-08-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | FRAX597, a Small Molecule Inhibitor of the p21-activated Kinases, Inhibits Tumorigenesis of Neurofibromatosis Type 2 (NF2)-associated Schwannomas. J.Biol.Chem., 288, 2013
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3NI5
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![BU of 3ni5 by Molmil](/molmil-images/mine/3ni5) | Carbonic anhydrase inhibitor: C1 family | Descriptor: | 4-(nitrooxy)butyl 3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzoate, Carbonic anhydrase 2, MERCURY (II) ION, ... | Authors: | Temperini, C, Cecchi, A, Scozzafava, A, Supuran, C.T. | Deposit date: | 2010-06-15 | Release date: | 2011-06-22 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Synthesis and crystallographic analysis of new sulfonamides incorporating NO-donating moieties with potent antiglaucoma action Bioorg.Med.Chem.Lett., 21, 2011
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4ERY
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![BU of 4ery by Molmil](/molmil-images/mine/4ery) | X-ray structure of WDR5-MLL3 Win motif peptide binary complex | Descriptor: | Histone-lysine N-methyltransferase MLL3, WD repeat-containing protein 5 | Authors: | Dharmarajan, V, Lee, J.-H, Patel, A, Skalnik, D.G, Cosgrove, M.S. | Deposit date: | 2012-04-21 | Release date: | 2012-05-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Structural basis for WDR5 interaction (Win) motif recognition in human SET1 family histone methyltransferases. J.Biol.Chem., 287, 2012
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4N7W
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![BU of 4n7w by Molmil](/molmil-images/mine/4n7w) | Crystal Structure of the sodium bile acid symporter from Yersinia frederiksenii | Descriptor: | CITRIC ACID, Transporter, sodium/bile acid symporter family, ... | Authors: | Zhou, X, Levin, E.J, Zhou, M, New York Consortium on Membrane Protein Structure (NYCOMPS) | Deposit date: | 2013-10-16 | Release date: | 2013-12-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.951 Å) | Cite: | Structural basis of the alternating-access mechanism in a bile acid transporter. Nature, 505, 2013
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4MW5
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![BU of 4mw5 by Molmil](/molmil-images/mine/4mw5) | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylurea (Chem 1415) | Descriptor: | 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylurea, 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 (2.347 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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4EMV
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![BU of 4emv by Molmil](/molmil-images/mine/4emv) | Crystal structure of a topoisomerase ATP inhibitor | Descriptor: | 5-{2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-3-carboxylic acid, DNA topoisomerase IV, B subunit | Authors: | Boriack-Sjodin, P.A, Manchester, J, Hull, K. | Deposit date: | 2012-04-12 | Release date: | 2012-08-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of a novel azaindole class of antibacterial agents targeting the ATPase domains of DNA gyrase and Topoisomerase IV. Bioorg.Med.Chem.Lett., 22, 2012
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