5FNV
| a new complex structure of tubulin with an alpha-beta unsaturated lactone | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Wang, Y, Naismith, J, Zhu, X. | Deposit date: | 2015-11-16 | Release date: | 2016-05-18 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Pironetin Reacts Covalently with Cysteine-316 of Alpha-Tubulin to Destabilize Microtubule. Nat.Commun., 7, 2016
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7DET
| Crystal structure of SARS-CoV-2 RBD in complex with a neutralizing antibody scFv | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, antibody scFv | Authors: | Wang, Y, Zhang, G, Li, X, Rao, Z, Guo, Y. | Deposit date: | 2020-11-05 | Release date: | 2021-03-31 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural basis for SARS-CoV-2 neutralizing antibodies with novel binding epitopes. Plos Biol., 19, 2021
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6CCY
| Crystal structure of Akt1 in complex with a selective inhibitor | Descriptor: | (5R)-4-(4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one, RAC-alpha serine/threonine-protein kinase,PIFtide | Authors: | Wang, Y, Stout, S. | Deposit date: | 2018-02-07 | Release date: | 2018-05-02 | Last modified: | 2018-05-16 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Discovery of chiral dihydropyridopyrimidinones as potent, selective and orally bioavailable inhibitors of AKT. Bioorg. Med. Chem. Lett., 28, 2018
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4J1R
| Crystal Structure of GSK3b in complex with inhibitor 15R | Descriptor: | (2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one, Glycogen synthase kinase-3 beta, PHOSPHATE ION, ... | Authors: | Zhan, C, Wang, Y, Wach, J, Sheehan, P, Zhong, C, Harris, R, Patskovsky, Y, Bishop, J, Haggarty, S, Ramek, A, Berry, K, O'Herin, C, Koehler, A.N, Hung, A.W, Young, D.W, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2013-02-01 | Release date: | 2013-03-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.702 Å) | Cite: | Fragment-based approach using diversity-oriented synthesis yields a GSK3b inhibitor To be Published
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4P6G
| Crystal Structure of Human Cathepsin S Bound to a Non-covalent Inhibitor. | Descriptor: | (3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl methylcarbamate, Cathepsin S | Authors: | Wang, Y, Jadhav, P.K. | Deposit date: | 2014-03-24 | Release date: | 2014-10-29 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Discovery of Cathepsin S Inhibitor LY3000328 for the Treatment of Abdominal Aortic Aneurysm. Acs Med.Chem.Lett., 5, 2014
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4P6E
| Crystal Structure of Human Cathepsin S Bound to a Non-covalent Inhibitor | Descriptor: | Cathepsin S, N-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide, SULFATE ION | Authors: | Wang, Y, Jadhav, P.K, Deng, G.G. | Deposit date: | 2014-03-24 | Release date: | 2014-10-29 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of Cathepsin S Inhibitor LY3000328 for the Treatment of Abdominal Aortic Aneurysm. Acs Med.Chem.Lett., 5, 2014
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5DMK
| Crystal Structure of IAg7 in complex with RLGL-WE14 | Descriptor: | CITRATE ANION, H-2 class II histocompatibility antigen, A-D alpha chain, ... | Authors: | Wang, Y, Jin, N, Dai, S, Kappler, J.W. | Deposit date: | 2015-09-08 | Release date: | 2015-10-28 | Last modified: | 2016-04-06 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | N-terminal additions to the WE14 peptide of chromogranin A create strong autoantigen agonists in type 1 diabetes. Proc.Natl.Acad.Sci.USA, 112, 2015
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8YZ7
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4J71
| Crystal Structure of GSK3b in complex with inhibitor 1R | Descriptor: | (2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one, CHLORIDE ION, Glycogen synthase kinase-3 beta, ... | Authors: | Zhan, C, Wang, Y, Wach, J, Sheehan, P, Zhong, C, Harris, R, Patskovsky, Y, Bishop, J, Haggarty, S, Ramek, A, Berry, K, O'Herin, C, Koehler, A.N, Hung, A.W, Young, D.W, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2013-02-12 | Release date: | 2013-03-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Fragment-based approach using diversity-oriented synthesis yields a GSK3b inhibitor To be Published
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5XG8
| Galectin-13/Placental Protein 13 variant R53H crystal structure | Descriptor: | GLYCEROL, Galactoside-binding soluble lectin 13 | Authors: | Wang, Y, Su, J.Y. | Deposit date: | 2017-04-12 | Release date: | 2018-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Galectin-13, a different prototype galectin, does not bind beta-galacto-sides and forms dimers via intermolecular disulfide bridges between Cys-136 and Cys-138 Sci Rep, 8, 2018
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7N19
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2I0J
| Benzopyrans are Selective Estrogen Receptor beta Agonists (SERBAs) with Novel Activity in Models of Benign Prostatic Hyperplasia | Descriptor: | (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL, Estrogen receptor alpha | Authors: | Wang, Y. | Deposit date: | 2006-08-10 | Release date: | 2006-10-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Benzopyrans are selective estrogen receptor Beta agonists with novel activity in models of benign prostatic hyperplasia. J.Med.Chem., 49, 2006
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3QGB
| Crystal structure of FBF-2 R288Y mutant in complex with gld-1 FBEa | Descriptor: | 5'-R(*UP*GP*UP*GP*CP*CP*AP*UP*A)-3', Fem-3 mRNA-binding factor 2 | Authors: | Wang, Y, Qiu, C, Koh, Y.Y, Opperman, L, Gross, L, Hall, T.M.T, Wickens, M. | Deposit date: | 2011-01-24 | Release date: | 2011-03-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Stacking interactions in PUF-RNA complexes. Rna, 17, 2011
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2I0G
| Benzopyrans are Selective Estrogen Receptor beta Agonists (SERBAs) with Novel Activity in Models of Benign Prostatic Hyperplasia | Descriptor: | (3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL, Estrogen receptor beta | Authors: | Wang, Y. | Deposit date: | 2006-08-10 | Release date: | 2006-10-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Benzopyrans are selective estrogen receptor Beta agonists with novel activity in models of benign prostatic hyperplasia. J.Med.Chem., 49, 2006
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3QGC
| Crystal structure of FBF-2 R288Y mutant in complex with gld-1 FBEa A7U mutant | Descriptor: | 5'-R(*UP*GP*UP*GP*CP*CP*UP*UP*A)-3', Fem-3 mRNA-binding factor 2 | Authors: | Wang, Y, Qiu, C, Koh, Y.Y, Opperman, L, Gross, L, Hall, T.M.T, Wickens, M. | Deposit date: | 2011-01-24 | Release date: | 2011-03-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Stacking interactions in PUF-RNA complexes. Rna, 17, 2011
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2Z4B
| Estrogen receptor beta ligand-binding domain complexed to a benzopyran ligand | Descriptor: | (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL, Estrogen receptor beta | Authors: | Wang, Y. | Deposit date: | 2007-06-14 | Release date: | 2007-08-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 3: Synthesis of cyclopentanone and cyclohexanone intermediates for C-ring modification. Bioorg.Med.Chem.Lett., 17, 2007
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4EEV
| Crystal structure of c-Met in complex with LY2801653 | Descriptor: | Hepatocyte growth factor receptor, N-(3-fluoro-4-{[1-methyl-6-(1H-pyrazol-4-yl)-1H-indazol-5-yl]oxy}phenyl)-1-(4-fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide | Authors: | Wang, Y, Stout, S.L. | Deposit date: | 2012-03-28 | Release date: | 2013-04-10 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | LY2801653 is an orally bioavailable multi-kinase inhibitor with potent activity against MET, MST1R, and other oncoproteins, and displays anti-tumor activities in mouse xenograft models. Invest New Drugs, 31, 2013
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4P5M
| Structural Basis of Chronic Beryllium Disease: Bridging the Gap Between Allergic Hypersensitivity and Autoimmunity | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)][2-acetamido-2-deoxy-beta-D-glucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Wang, Y, Dai, S, Kappler, J. | Deposit date: | 2014-03-18 | Release date: | 2014-08-27 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural basis of chronic beryllium disease: linking allergic hypersensitivity and autoimmunity. Cell, 158, 2014
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4PFC
| Crystal structure of insulin degrading enzyme complexed with inhibitor | Descriptor: | Insulin-degrading enzyme, ZINC ION, methyl [(2S)-2-(5-{5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}-2-fluorophenyl)-3-(quinolin-3-yl)propyl]carbamate | Authors: | Wang, Y, Guo, S. | Deposit date: | 2014-04-28 | Release date: | 2015-06-17 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Dual Exosite-binding Inhibitors of Insulin-degrading Enzyme Challenge Its Role as the Primary Mediator of Insulin Clearance in Vivo. J.Biol.Chem., 290, 2015
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4PGF
| The structure of mono-acetylated SAHH | Descriptor: | ADENOSINE, Adenosylhomocysteinase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Kavran, J.M, Wang, Y, Cole, P.A, Leahy, D.J. | Deposit date: | 2014-05-01 | Release date: | 2014-10-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Regulation of s-adenosylhomocysteine hydrolase by lysine acetylation. J.Biol.Chem., 289, 2014
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4PF9
| Crystal structure of insulin degrading enzyme complexed with inhibitor | Descriptor: | Insulin-degrading enzyme, ZINC ION, methyl [(2S)-2-[4-({5-[4-({(2S)-2-[(3S)-3-amino-2-oxopiperidin-1-yl]-2-cyclohexylacetyl}amino)phenyl]pentyl}oxy)phenyl]-3-(quinolin-3-yl)propyl]carbamate | Authors: | Wang, Y, Guo, S. | Deposit date: | 2014-04-28 | Release date: | 2015-06-17 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Dual Exosite-binding Inhibitors of Insulin-degrading Enzyme Challenge Its Role as the Primary Mediator of Insulin Clearance in Vivo. J.Biol.Chem., 290, 2015
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4PFJ
| The structure of bi-acetylated SAHH | Descriptor: | ADENOSINE, Adenosylhomocysteinase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Kavran, J.M, Wang, Y, Cole, P.A, Leahy, D.J. | Deposit date: | 2014-04-29 | Release date: | 2014-10-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Regulation of s-adenosylhomocysteine hydrolase by lysine acetylation. J.Biol.Chem., 289, 2014
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4PES
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4PF7
| Crystal structure of insulin degrading enzyme complexed with inhibitor | Descriptor: | (2S)-2-amino-N-{(1S)-1-cyclohexyl-2-[(4-methylphenyl)amino]-2-oxoethyl}-4-(methylselanyl)butanamide, Insulin-degrading enzyme, ZINC ION | Authors: | Wang, Y, Guo, S. | Deposit date: | 2014-04-28 | Release date: | 2015-06-17 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Dual Exosite-binding Inhibitors of Insulin-degrading Enzyme Challenge Its Role as the Primary Mediator of Insulin Clearance in Vivo. J.Biol.Chem., 290, 2015
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6J76
| Structure of 3,6-anhydro-L-galactose Dehydrogenase in Complex with NAP | Descriptor: | Aldehyde dehydrogenase A, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Li, P.Y, Wang, Y, Chen, X.L, Zhang, Y.Z. | Deposit date: | 2019-01-17 | Release date: | 2020-01-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.368 Å) | Cite: | 3,6-Anhydro-L-Galactose Dehydrogenase VvAHGD is a Member of a New Aldehyde Dehydrogenase Family and Catalyzes by a Novel Mechanism with Conformational Switch of Two Catalytic Residues Cysteine 282 and Glutamate 248. J.Mol.Biol., 432, 2020
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