8EM6
 
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8ES4
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1FBK
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3KNX
 | | HCV NS3 protease domain with P1-P3 macrocyclic ketoamide inhibitor | | Descriptor: | (2R)-2-{(3S,13S,16aS,17aR,17bS)-13-[({(1S)-1-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]-2,2-dimethylpropyl}carbamoyl)amino]-17,17-dimethyl-1,14-dioxooctadecahydro-2H-cyclopropa[3,4]pyrrolo[1,2-a][1,4]diazacyclohexadecin-3-yl}-2-hydroxy-N-prop-2-en-1-ylethanamide, BETA-MERCAPTOETHANOL, HCV NS3 Protease, ... | | Authors: | Venkatraman, S, Velazquez, F, Wu, W, Blackman, M, Chen, K.X, Bogen, S, Nair, L, Tong, X, Chase, R, Hart, A, Agrawal, S, Pichardo, J, Prongay, A, Cheng, K.-C, Girijavallabhan, V, Piwinski, J, Shih, N.-Y, Njoroge, F.G. | | Deposit date: | 2009-11-12 | | Release date: | 2010-10-27 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery and structure-activity relationship of P1-P3 ketoamide derived macrocyclic inhibitors of hepatitis C virus NS3 protease.
J.Med.Chem., 52, 2009
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2F9U
 | | HCV NS3 protease domain with NS4a peptide and a ketoamide inhibitor with a P2 norborane | | Descriptor: | 1,1-DIMETHYLETHYL [1-CYCLOHEXYL-2-[3-[[[1-[2-[[2-[[2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO]-2-OXOETHYL]AMINO]-1,2-DIOXOETHYL]PENTYL]AMINO]CARBONYL]-2-AZABICYCLO[2.2.1]HEPTAN-2-YL]-2-OXOETHYL]CARBAMATE, NS3 protease/helicase', ZINC ION, ... | | Authors: | Venkatraman, S, Njoroge, F.G, Wu, W, Girijavallabhan, V, Prongay, A.J, Butkiewicz, N, Pichardo, J. | | Deposit date: | 2005-12-06 | | Release date: | 2006-06-06 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Novel Inhibitors of Hepatitis C NS3-NS4A Serine Protease Derived from 2-Aza-bicyclo[2.2.1]heptane-3-carboxylic acid.
Bioorg.Med.Chem.Lett., 16, 2006
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3CJI
 | | Structure of Seneca Valley Virus-001 | | Descriptor: | CALCIUM ION, Polyprotein | | Authors: | Venkataraman, S, Reddy, V.S. | | Deposit date: | 2008-03-13 | | Release date: | 2008-12-16 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of Seneca Valley Virus-001: an oncolytic picornavirus representing a new genus
Structure, 16, 2008
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8ILU
 | | Crystal structure of mouse Galectin-3 in complex with small molecule inhibitor | | Descriptor: | (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol, Galectin-3, SODIUM ION, ... | | Authors: | Kumar, A, Jinal, S, Raman, S, Ghosh, K. | | Deposit date: | 2023-03-04 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Identification of Benzothiazole Derived Monosaccharides as Potent, Selective, and Orally Bioavailable Inhibitors of Human and Mouse Galectin-3
To Be Published
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7KD8
 | | TtgR C137I I141W M167L F168Y mutant in complex with resveratrol | | Descriptor: | HTH-type transcriptional regulator TtgR, MAGNESIUM ION, RESVERATROL | | Authors: | Bingman, C.A, Nishikawa, K.K, Smith, R.W, Raman, S. | | Deposit date: | 2020-10-08 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Epistasis shapes the fitness landscape of an allosteric specificity switch.
Nat Commun, 12, 2021
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7K1A
 | | TtgR quadruple mutant (C137I I141W M167L F168Y) | | Descriptor: | HTH-type transcriptional regulator TtgR, MAGNESIUM ION | | Authors: | Bingman, C.A, Nishikawa, K.K, Smith, R.W, Raman, S. | | Deposit date: | 2020-09-07 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Epistasis shapes the fitness landscape of an allosteric specificity switch.
Nat Commun, 12, 2021
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7K1C
 | | TtgR in complex with resveratrol | | Descriptor: | HTH-type transcriptional regulator TtgR, MAGNESIUM ION, RESVERATROL | | Authors: | Bingman, C.A, Nishikawa, K.K, Smith, R.W, Raman, S. | | Deposit date: | 2020-09-07 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Epistasis shapes the fitness landscape of an allosteric specificity switch.
Nat Commun, 12, 2021
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2L15
 | | Solution Structure of Cold Shock Protein CspA Using Combined NMR and CS-Rosetta method | | Descriptor: | Cold shock protein CspA | | Authors: | Tang, Y, Schneider, W.M, Shen, Y, Raman, S, Inouye, M, Baker, D, Roth, M.J, Montelione, G.T. | | Deposit date: | 2010-07-22 | | Release date: | 2010-09-15 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Fully automated high-quality NMR structure determination of small (2)H-enriched proteins.
J Struct Funct Genomics, 11, 2010
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7XFA
 | | Structure of human Galectin-3 CRD in complex with monosaccharide inhibitor | | Descriptor: | (2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3 | | Authors: | Shukla, J, Raman, S, Ghosh, K. | | Deposit date: | 2022-04-01 | | Release date: | 2022-10-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | Identification of Monosaccharide Derivatives as Potent, Selective, and Orally Bioavailable Inhibitors of Human and Mouse Galectin-3.
J.Med.Chem., 65, 2022
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4UQQ
 | | Electron density map of GluK2 desensitized state in complex with 2S,4R-4-methylglutamate | | Descriptor: | GLUTAMATE RECEPTOR IONOTROPIC, KAINATE 2, GLUTAMIC ACID | | Authors: | Meyerson, J.R, Kumar, J, Chittori, S, Rao, P, Pierson, J, Bartesaghi, A, Mayer, M.L, Subramaniam, S. | | Deposit date: | 2014-06-24 | | Release date: | 2014-08-13 | | Last modified: | 2017-08-02 | | Method: | ELECTRON MICROSCOPY (7.6 Å) | | Cite: | Structural Mechanism of Glutamate Receptor Activation and Desensitization
Nature, 514, 2014
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4UQJ
 | | Cryo-EM density map of GluA2em in complex with ZK200775 | | Descriptor: | GLUTAMATE RECEPTOR 2, {[7-morpholin-4-yl-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl]methyl}phosphonic acid | | Authors: | Meyerson, J.R, Kumar, J, Chittori, S, Rao, P, Pierson, J, Bartesaghi, A, Mayer, M.L, Subramaniam, S. | | Deposit date: | 2014-06-24 | | Release date: | 2014-08-13 | | Last modified: | 2017-08-02 | | Method: | ELECTRON MICROSCOPY (10.4 Å) | | Cite: | Structural Mechanism of Glutamate Receptor Activation and Desensitization
Nature, 514, 2014
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6CMO
 | | Rhodopsin-Gi complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Fab Heavy chain, Fab light chain, ... | | Authors: | Kang, Y, Kuybeda, O, de Waal, P.W, Mukherjee, S, Van Eps, N, Dutka, P, Zhou, X.E, Bartesaghi, A, Erramilli, S, Morizumi, T, Gu, X, Yin, Y, Liu, P, Jiang, Y, Meng, X, Zhao, G, Melcher, K, Earnst, O.P, Kossiakoff, A.A, Subramaniam, S, Xu, H.E. | | Deposit date: | 2018-03-05 | | Release date: | 2018-06-20 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | Cryo-EM structure of human rhodopsin bound to an inhibitory G protein.
Nature, 558, 2018
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6CGV
 | | Revised crystal structure of human adenovirus | | Descriptor: | Hexon protein, Hexon-interlacing protein, Penton protein, ... | | Authors: | Natchiar, S.K, Venkataraman, S, Nemerow, G.R, Reddy, V.S. | | Deposit date: | 2018-02-21 | | Release date: | 2018-04-25 | | Last modified: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Revised Crystal Structure of Human Adenovirus Reveals the Limits on Protein IX Quasi-Equivalence and on Analyzing Large Macromolecular Complexes.
J. Mol. Biol., 430, 2018
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5JYO
 | | Allosteric inhibition of Kidney Isoform of Glutaminase | | Descriptor: | 2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide, Glutaminase kidney isoform, mitochondrial | | Authors: | Sivaraman, J, Jayaraman, S. | | Deposit date: | 2016-05-15 | | Release date: | 2016-08-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.098 Å) | | Cite: | Structural basis for exploring the allosteric inhibition of human kidney type glutaminase.
Oncotarget, 7, 2016
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4UQK
 | | Electron density map of GluA2em in complex with quisqualate and LY451646 | | Descriptor: | (S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)-PROPIONIC ACID, GLUTAMATE RECEPTOR 2 | | Authors: | Meyerson, J.R, Kumar, J, Chittori, S, Rao, P, Pierson, J, Bartesaghi, A, Mayer, M.L, Subramaniam, S. | | Deposit date: | 2014-06-24 | | Release date: | 2014-08-13 | | Last modified: | 2017-08-02 | | Method: | ELECTRON MICROSCOPY (16.4 Å) | | Cite: | Structural Mechanism of Glutamate Receptor Activation and Desensitization
Nature, 514, 2014
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5K12
 | | Cryo-EM structure of glutamate dehydrogenase at 1.8 A resolution | | Descriptor: | Glutamate dehydrogenase 1, mitochondrial | | Authors: | Merk, A, Bartesaghi, A, Banerjee, S, Falconieri, V, Rao, P, Earl, L, Milne, J, Subramaniam, S. | | Deposit date: | 2016-05-17 | | Release date: | 2016-06-08 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (1.8 Å) | | Cite: | Breaking Cryo-EM Resolution Barriers to Facilitate Drug Discovery.
Cell, 165, 2016
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6PWF
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6VL3
 | | The crystal structure of the 2009 H1N1 PA endonuclease mutant I38T in complex with SJ000986436 | | Descriptor: | 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, P.J, Jayaraman, S, Rankovic, Z, White, S.W. | | Deposit date: | 2020-01-22 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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6VYF
 | | Cryo-EM structure of Plasmodium vivax hexokinase (Open state) | | Descriptor: | Phosphotransferase | | Authors: | Srivastava, S.S, Darling, J.E, Suryadi, J, Morris, J.C, Drew, M.E, Subramaniam, S. | | Deposit date: | 2020-02-26 | | Release date: | 2020-05-06 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Plasmodium vivax and human hexokinases share similar active sites but display distinct quaternary architectures
Iucrj, 7, 2020
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6VYG
 | | Cryo-EM structure of Plasmodium vivax hexokinase (Closed state) | | Descriptor: | Phosphotransferase | | Authors: | Srivastava, S.S, Darling, J.E, Suryadi, J, Morris, J.C, Drew, M.E, Subramaniam, S. | | Deposit date: | 2020-02-26 | | Release date: | 2020-05-06 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Plasmodium vivax and human hexokinases share similar active sites but display distinct quaternary architectures
Iucrj, 7, 2020
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7SY4
 | | Cryo-EM structure of the SARS-CoV-2 D614G,N501Y,E484K mutant spike protein ectodomain bound to human ACE2 ectodomain (focused refinement of RBD and ACE2) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike glycoprotein | | Authors: | Zhu, X, Mannar, D, Saville, J.W, Srivastava, S.S, Berezuk, A.M, Zhou, S, Tuttle, K.S, Kim, A, Li, W, Dimitrov, D.S, Subramaniam, S. | | Deposit date: | 2021-11-24 | | Release date: | 2021-12-29 | | Last modified: | 2022-01-05 | | Method: | ELECTRON MICROSCOPY (3.35 Å) | | Cite: | Structural analysis of receptor binding domain mutations in SARS-CoV-2 variants of concern that modulate ACE2 and antibody binding.
Cell Rep, 37, 2021
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7SY6
 | | Cryo-EM structure of the SARS-CoV-2 D614G,N501Y,E484K,K417N mutant spike protein ectodomain bound to human ACE2 ectodomain (focused refinement of RBD and ACE2) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike glycoprotein | | Authors: | Zhu, X, Mannar, D, Saville, J.W, Srivastava, S.S, Berezuk, A.M, Zhou, S, Tuttle, K.S, Kim, A, Li, W, Dimitrov, D.S, Subramaniam, S. | | Deposit date: | 2021-11-24 | | Release date: | 2021-12-29 | | Method: | ELECTRON MICROSCOPY (2.81 Å) | | Cite: | Structural analysis of receptor binding domain mutations in SARS-CoV-2 variants of concern that modulate ACE2 and antibody binding.
Cell Rep, 37, 2021
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