5D8P
 
 | | 2.35A resolution structure of iron bound BfrB (wild-type, C2221 form) from Pseudomonas aeruginosa | | Descriptor: | ACETATE ION, FE (II) ION, Ferroxidase, ... | | Authors: | Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M. | | Deposit date: | 2015-08-17 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
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5D8S
 | | 2.55A resolution structure of BfrB (E85A) from Pseudomonas aeruginosa | | Descriptor: | Ferroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M. | | Deposit date: | 2015-08-17 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
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5D8R
 | | 2.50A resolution structure of BfrB (E81A) from Pseudomonas aeruginosa | | Descriptor: | Ferroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M. | | Deposit date: | 2015-08-17 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
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5D8X
 | | 1.50A resolution structure of BfrB (L68A E81A) from Pseudomonas aeruginosa | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, (4S)-2-METHYL-2,4-PENTANEDIOL, Ferroxidase, ... | | Authors: | Lovell, S, Battaile, K.P, Wang, Y, Yao, H, Rivera, M. | | Deposit date: | 2015-08-18 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Characterization of the Bacterioferritin/Bacterioferritin Associated Ferredoxin Protein-Protein Interaction in Solution and Determination of Binding Energy Hot Spots.
Biochemistry, 54, 2015
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3I2E
 | | Crystal structure of human dimethylarginine dymethylaminohydrolase-1 (DDAH-1) | | Descriptor: | N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 | | Authors: | Monzingo, A.F, Wang, Y, Hu, S, Schaller, T.H, Robertus, J.D, Fast, W. | | Deposit date: | 2009-06-29 | | Release date: | 2009-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Developing dual and specific inhibitors of dimethylarginine dimethylaminohydrolase-1 and nitric oxide synthase: toward a targeted polypharmacology to control nitric oxide.
Biochemistry, 48, 2009
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3I4A
 | | Crystal structure of dimethylarginine dimethylaminohydrolase-1 (DDAH-1) in complex with N5-(1-iminopropyl)-L-ornithine | | Descriptor: | N(G),N(G)-dimethylarginine dimethylaminohydrolase 1, N5-(1-iminopropyl)-L-ornithine | | Authors: | Monzingo, A.F, Wang, Y, Hu, S, Schaller, T.H, Fast, W, Robertus, J.D. | | Deposit date: | 2009-07-01 | | Release date: | 2009-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.898 Å) | | Cite: | Developing dual and specific inhibitors of dimethylarginine dimethylaminohydrolase-1 and nitric oxide synthase: toward a targeted polypharmacology to control nitric oxide.
Biochemistry, 48, 2009
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7N19
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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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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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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: | 2024-10-30 | | 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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6KZD
 | | Crystal structure of TRKc in complex with 3-((6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl)ethynyl)- N-(3-isopropyl-5-((4-methylpiperazin-1-yl)methyl)phenyl)-2- methylbenzamide | | Descriptor: | 3-[2-[6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl]ethynyl]-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-propan-2-yl-phenyl]benzamide, NT-3 growth factor receptor, PHOSPHATE ION | | Authors: | Wang, Y, Zhang, Z.M. | | Deposit date: | 2019-09-23 | | Release date: | 2019-10-09 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.708 Å) | | Cite: | Design, synthesis and biological evaluation of 3-(imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methylbenzamides as potent and selective pan-tropomyosin receptor kinase (TRK) inhibitors.
Eur.J.Med.Chem., 179, 2019
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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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5IY4
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6J22
 | | Crystal structure of Bi-functional enzyme | | Descriptor: | Histidine biosynthesis bifunctional protein HisIE | | Authors: | Zhang, H, Shang, G, Wang, Y. | | Deposit date: | 2018-12-30 | | Release date: | 2020-01-01 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural analysis of Shigella flexneri bi-functional enzyme HisIE in histidine biosynthesis.
Biochem.Biophys.Res.Commun., 516, 2019
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5K13
 | | Crystal structure of the RAR alpha ligand-binding domain in complex with an antagonist | | Descriptor: | 4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid, Retinoic acid receptor alpha | | Authors: | Wang, Y, Stout, S.L. | | Deposit date: | 2016-05-17 | | Release date: | 2016-06-22 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Identification of potent and selective retinoic acid receptor gamma (RAR gamma ) antagonists for the treatment of osteoarthritis pain using structure based drug design.
Bioorg.Med.Chem.Lett., 26, 2016
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6J2L
 | | Crystal structure of Bi-functional enzyme | | Descriptor: | Histidine biosynthesis bifunctional protein HisIE, MAGNESIUM ION, ZINC ION | | Authors: | Zhang, H, Shang, G, Wang, Y. | | Deposit date: | 2019-01-01 | | Release date: | 2020-01-01 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Structural analysis of Shigella flexneri bi-functional enzyme HisIE in histidine biosynthesis.
Biochem.Biophys.Res.Commun., 516, 2019
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139D
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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: | 2024-11-06 | | 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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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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3ZG6
 | | The novel de-long chain fatty acid function of human sirt6 | | Descriptor: | ADENOSINE-5-DIPHOSPHORIBOSE, GLYCEROL, NAD-DEPENDENT PROTEIN DEACETYLASE SIRTUIN-6, ... | | Authors: | Wang, Y, Hao, Q. | | Deposit date: | 2012-12-15 | | Release date: | 2013-04-03 | | Last modified: | 2013-04-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Sirt6 Regulates Tnf-Alpha Secretion Through Hydrolysis of Long-Chain Fatty Acyl Lysine
Nature, 496, 2013
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8YZ7
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5ZEC
 | | Crystal structure of Kluyveromyces polyspora ADH (KpADH) mutant (Q136N/F161V/S196G/E214G/S237C) | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ETHANOL, ... | | Authors: | Wang, Y, ZHou, J.Y, Hou, X.D, Xu, G.C, Rao, Y.J, Wu, L, Zhou, J.H, Ni, Y. | | Deposit date: | 2018-02-27 | | Release date: | 2019-01-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.779 Å) | | Cite: | Structural Insight into Enantioselective Inversion of an Alcohol Dehydrogenase Reveals a "Polar Gate" in Stereorecognition of Diaryl Ketones.
J. Am. Chem. Soc., 140, 2018
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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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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: | 2024-10-09 | | 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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5G4C
 | | Human SIRT2 catalyse short chain fatty acyl lysine | | Descriptor: | CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, NAD-DEPENDENT PROTEIN DEACETYLASE SIRTUIN-2, SIRT2, ... | | Authors: | Wang, Y. | | Deposit date: | 2016-05-09 | | Release date: | 2017-05-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | SIRT2 Reverses 4-Oxononanoyl Lysine Modification on Histones.
J. Am. Chem. Soc., 138, 2016
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