5YQM
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![BU of 5yqm by Molmil](/molmil-images/mine/5yqm) | Crystal structure of Sirt2 in complex with selective inhibitor A29 | Descriptor: | 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenylsulfanylphenyl)ethanamide, BETA-MERCAPTOETHANOL, NAD-dependent protein deacetylase sirtuin-2, ... | Authors: | Wang, H, Yu, Y, Li, G, chen, Q. | Deposit date: | 2017-11-07 | Release date: | 2018-10-17 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.735 Å) | Cite: | X-ray crystal structure guided discovery of new selective, substrate-mimicking sirtuin 2 inhibitors that exhibit activities against non-small cell lung cancer cells. Eur J Med Chem, 155, 2018
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5YQL
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![BU of 5yql by Molmil](/molmil-images/mine/5yql) | Crystal structure of Sirt2 in complex with selective inhibitor A2I | Descriptor: | 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(phenoxymethyl)phenyl]ethanamide, BETA-MERCAPTOETHANOL, NAD-dependent protein deacetylase sirtuin-2, ... | Authors: | Wang, H, Yu, Y, Li, G, Chen, Q. | Deposit date: | 2017-11-07 | Release date: | 2018-10-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | X-ray crystal structure guided discovery of new selective, substrate-mimicking sirtuin 2 inhibitors that exhibit activities against non-small cell lung cancer cells. Eur J Med Chem, 155, 2018
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4X2R
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![BU of 4x2r by Molmil](/molmil-images/mine/4x2r) | Crystal structure of PriA from Actinomyces urogenitalis | Descriptor: | 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, PHOSPHATE ION | Authors: | MICHALSKA, K, VERDUZCO-CASTRO, E.A, ENDRES, M, BARONA-GOMEZ, F, JOACHIMIAK, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2014-11-26 | Release date: | 2014-12-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Evolution of substrate specificity in a retained enzyme driven by gene loss. Elife, 6, 2017
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7BVF
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![BU of 7bvf by Molmil](/molmil-images/mine/7bvf) | Cryo-EM structure of Mycobacterium tuberculosis arabinosyltransferase EmbA-EmbB-AcpM2 in complex with ethambutol | Descriptor: | CALCIUM ION, CARDIOLIPIN, Ethambutol, ... | Authors: | Zhang, L, Zhao, Y, Gao, Y, Wang, Q, Li, J, Besra, G.S, Rao, Z. | Deposit date: | 2020-04-10 | Release date: | 2020-04-29 | Last modified: | 2024-03-27 | Method: | ELECTRON MICROSCOPY (2.97 Å) | Cite: | Structures of cell wall arabinosyltransferases with the anti-tuberculosis drug ethambutol. Science, 368, 2020
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6JN4
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![BU of 6jn4 by Molmil](/molmil-images/mine/6jn4) | Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor WL-001 | Descriptor: | ACETATE ION, ACETIC ACID, DI(HYDROXYETHYL)ETHER, ... | Authors: | Li, G.-B, Liu, S. | Deposit date: | 2019-03-13 | Release date: | 2019-07-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-beta-lactamases. J.Med.Chem., 62, 2019
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6JN5
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![BU of 6jn5 by Molmil](/molmil-images/mine/6jn5) | Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor MS23 | Descriptor: | Serine Beta-Lactamase KPC-2, [(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid | Authors: | Li, G.-B, Liu, S. | Deposit date: | 2019-03-13 | Release date: | 2019-07-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-beta-lactamases. J.Med.Chem., 62, 2019
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6JN3
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![BU of 6jn3 by Molmil](/molmil-images/mine/6jn3) | Serine Beta-Lactamase KPC-2 in Complex with Dual MBL/SBL Inhibitor MS05 | Descriptor: | ACETIC ACID, DI(HYDROXYETHYL)ETHER, Serine Beta-Lactamase KPC-2, ... | Authors: | Li, G.-B, Liu, S. | Deposit date: | 2019-03-13 | Release date: | 2019-07-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.216 Å) | Cite: | Structure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-beta-lactamases. J.Med.Chem., 62, 2019
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6JN6
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![BU of 6jn6 by Molmil](/molmil-images/mine/6jn6) | Metallo-Beta-Lactamase VIM-2 in complex with Dual MBL/SBL Inhibitor MS19 | Descriptor: | Beta-lactamase class B VIM-2, FORMIC ACID, ZINC ION, ... | Authors: | Li, G.-B, Liu, S. | Deposit date: | 2019-03-13 | Release date: | 2019-07-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.602 Å) | Cite: | Structure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-beta-lactamases. J.Med.Chem., 62, 2019
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1QT1
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![BU of 1qt1 by Molmil](/molmil-images/mine/1qt1) | |
1D4T
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![BU of 1d4t by Molmil](/molmil-images/mine/1d4t) | CRYSTAL STRUCTURE OF THE XLP PROTEIN SAP IN COMPLEX WITH A SLAM PEPTIDE | Descriptor: | SIGNALING LYMPHOCYTIC ACTIVATION MOLECULE, T CELL SIGNAL TRANSDUCTION MOLECULE SAP | Authors: | Poy, F, Yaffe, M.B, Sayos, J, Saxena, K, Eck, M.J. | Deposit date: | 1999-10-06 | Release date: | 1999-10-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Crystal structures of the XLP protein SAP reveal a class of SH2 domains with extended, phosphotyrosine-independent sequence recognition. Mol.Cell, 4, 1999
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1NSI
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![BU of 1nsi by Molmil](/molmil-images/mine/1nsi) | HUMAN INDUCIBLE NITRIC OXIDE SYNTHASE, ZN-BOUND, L-ARG COMPLEX | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ARGININE, GLYCEROL, ... | Authors: | Li, H, Raman, C.S, Glaser, C.B, Blasko, E, Young, T.A, Parkinson, J.F, Whitlow, M, Poulos, T.L. | Deposit date: | 1999-01-10 | Release date: | 2000-01-07 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Crystal structures of zinc-free and -bound heme domain of human inducible nitric-oxide synthase. Implications for dimer stability and comparison with endothelial nitric-oxide synthase. J.Biol.Chem., 274, 1999
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4AGW
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![BU of 4agw by Molmil](/molmil-images/mine/4agw) | Discovery of a small molecule type II inhibitor of wild-type and gatekeeper mutants of BCR-ABL, PDGFRalpha, Kit, and Src kinases | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromet hyl)phenyl}benzamide, GLYCEROL, ... | Authors: | Weisberg, E, Choi, H.G, Seeliger, M, Gray, N, Griffin, J.D. | Deposit date: | 2012-02-01 | Release date: | 2012-02-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of a Small-Molecule Type II Inhibitor of Wild-Type and Gatekeeper Mutants of Bcr-Abl, Pdgfralpha, Kit, and Src Kinases: Novel Type II Inhibitor of Gatekeeper Mutants. Blood, 115, 2010
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6M03
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![BU of 6m03 by Molmil](/molmil-images/mine/6m03) | The crystal structure of COVID-19 main protease in apo form | Descriptor: | 3C-like proteinase | Authors: | Zhang, B, Zhao, Y, Jin, Z, Liu, X, Yang, H, Rao, Z. | Deposit date: | 2020-02-19 | Release date: | 2020-03-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis for replicase polyprotein cleavage and substrate specificity of main protease from SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 119, 2022
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5NSE
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![BU of 5nse by Molmil](/molmil-images/mine/5nse) | BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE, H4B-FREE, HYDROXY-ARG COMPLEX | Descriptor: | ACETATE ION, CACODYLIC ACID, GLYCEROL, ... | Authors: | Raman, C.S, Li, H, Martasek, P, Masters, B.S.S, Poulos, T.L. | Deposit date: | 1999-01-13 | Release date: | 2002-05-29 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal Structures of the Heme Domain of Bovine Endothelial Nitric Oxide Synthase Complexed with Arginine Analogues To be Published
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7CKX
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![BU of 7ckx by Molmil](/molmil-images/mine/7ckx) | Cryo-EM structure of A77636 bound dopamine receptor DRD1-Gs signaling complex | Descriptor: | (1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol, CHOLESTEROL, D(1A) dopamine receptor, ... | Authors: | Yan, W, Shao, Z. | Deposit date: | 2020-07-20 | Release date: | 2021-03-03 | Method: | ELECTRON MICROSCOPY (3.54 Å) | Cite: | Ligand recognition and allosteric regulation of DRD1-Gs signaling complexes. Cell, 184, 2021
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1D4W
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![BU of 1d4w by Molmil](/molmil-images/mine/1d4w) | CRYSTAL STRUCTURE OF THE XLP PROTEIN SAP IN COMPLEX WITH SLAM PHOSPHOPEPTIDE | Descriptor: | SIGNALING LYMPHOCYTIC ACTIVATION MOLECULE, T CELL SIGNAL TRANSDUCTION MOLECULE SAP | Authors: | Poy, F, Yaffe, M.B, Sayos, J, Saxena, K, Eck, M.J. | Deposit date: | 1999-10-06 | Release date: | 1999-10-14 | Last modified: | 2018-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structures of the XLP protein SAP reveal a class of SH2 domains with extended, phosphotyrosine-independent sequence recognition. Mol.Cell, 4, 1999
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1D1Z
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![BU of 1d1z by Molmil](/molmil-images/mine/1d1z) | CRYSTAL STRUCTURE OF THE XLP PROTEIN SAP | Descriptor: | SAP SH2 DOMAIN, SULFATE ION | Authors: | Poy, F, Yaffe, M.B, Sayos, J, Saxena, K, Eck, M.J. | Deposit date: | 1999-09-22 | Release date: | 1999-10-13 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structures of the XLP protein SAP reveal a class of SH2 domains with extended, phosphotyrosine-independent sequence recognition. Mol.Cell, 4, 1999
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3KMW
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![BU of 3kmw by Molmil](/molmil-images/mine/3kmw) | Crystal structure of the ILK/alpha-parvin core complex (MgATP) | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Alpha-parvin, Integrin-linked kinase, ... | Authors: | Fukuda, K, Qin, J. | Deposit date: | 2009-11-11 | Release date: | 2009-12-29 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The pseudoactive site of ILK is essential for its binding to alpha-Parvin and localization to focal adhesions. Mol.Cell, 36, 2009
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3KMU
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![BU of 3kmu by Molmil](/molmil-images/mine/3kmu) | |
7YQE
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![BU of 7yqe by Molmil](/molmil-images/mine/7yqe) | |
1D0O
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![BU of 1d0o by Molmil](/molmil-images/mine/1d0o) | BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME DOMAIN COMPLEXED WITH 3-BROMO-7-NITROINDAZOLE (H4B PRESENT) | Descriptor: | 3-BROMO-7-NITROINDAZOLE, ACETATE ION, BOVINE ENDOTHELIAL NITRIC OXIDE SYNTHASE HEME, ... | Authors: | Raman, C.S, Li, H, Martasek, P, Southan, G.J, Masters, B.S.S, Poulos, T.L. | Deposit date: | 1999-09-13 | Release date: | 2001-11-21 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of nitric oxide synthase bound to nitro indazole reveals a novel inactivation mechanism. Biochemistry, 40, 2001
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7CRH
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![BU of 7crh by Molmil](/molmil-images/mine/7crh) | Cryo-EM structure of SKF83959 bound dopamine receptor DRD1-Gs signaling complex | Descriptor: | (1S)-6-chloranyl-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol, D(1A) dopamine receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Yan, W, Shao, Z.H. | Deposit date: | 2020-08-13 | Release date: | 2021-03-03 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Ligand recognition and allosteric regulation of DRD1-Gs signaling complexes. Cell, 184, 2021
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7CKY
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![BU of 7cky by Molmil](/molmil-images/mine/7cky) | Cryo-EM structure of PW0464 bound dopamine receptor DRD1-Gs signaling complex | Descriptor: | 6-[4-[3-[bis(fluoranyl)methoxy]pyridin-2-yl]oxy-2-methyl-phenyl]-1,5-dimethyl-pyrimidine-2,4-dione, CHOLESTEROL, D(1A) dopamine receptor, ... | Authors: | Yan, W, Shao, Z. | Deposit date: | 2020-07-20 | Release date: | 2021-03-03 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Ligand recognition and allosteric regulation of DRD1-Gs signaling complexes. Cell, 184, 2021
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7CKW
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![BU of 7ckw by Molmil](/molmil-images/mine/7ckw) | Cryo-EM structure of Fenoldopam bound dopamine receptor DRD1-Gs signaling complex | Descriptor: | (1R)-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol, CHOLESTEROL, D(1A) dopamine receptor, ... | Authors: | Yan, W, Shao, W. | Deposit date: | 2020-07-20 | Release date: | 2021-03-03 | Method: | ELECTRON MICROSCOPY (3.22 Å) | Cite: | Ligand recognition and allosteric regulation of DRD1-Gs signaling complexes. Cell, 184, 2021
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7CKZ
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![BU of 7ckz by Molmil](/molmil-images/mine/7ckz) | Cryo-EM structure of Dopamine and LY3154207 bound dopamine receptor DRD1-Gs signaling complex | Descriptor: | 2-[2,6-bis(chloranyl)phenyl]-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone, CHOLESTEROL, D(1A) dopamine receptor, ... | Authors: | Yan, W, Shao, Z. | Deposit date: | 2020-07-20 | Release date: | 2021-03-03 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Ligand recognition and allosteric regulation of DRD1-Gs signaling complexes. Cell, 184, 2021
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