4I3L
| Crystal structure of a metabolic reductase with 6-benzyl-1-hydroxy-4-methylpyridin-2(1H)-one | Descriptor: | 6-benzyl-1-hydroxy-4-methylpyridin-2(1H)-one, Isocitrate dehydrogenase [NADP] cytoplasmic, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Zheng, B, Yao, Y, Liu, Z, Deng, L, Anglin, J.L, Jiang, H, Prasad, B.V.V, Song, Y. | Deposit date: | 2012-11-26 | Release date: | 2013-05-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.292 Å) | Cite: | Crystallographic Investigation and Selective Inhibition of Mutant Isocitrate Dehydrogenase. ACS Med Chem Lett, 4, 2013
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5V9U
| Crystal Structure of small molecule ARS-1620 covalently bound to K-Ras G12C | Descriptor: | (S)-1-{4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl] piperazin-1-yl}propan-1-one, CALCIUM ION, GLYCEROL, ... | Authors: | Janes, M.R, Zhang, J, Li, L.-S, Hansen, R, Peters, U, Guo, X, Chen, Y, Babbar, A, Firdaus, S.J, Feng, J, Chen, J.H, Li, S, Brehmer, D, Darjania, L, Li, S, Long, Y.O, Thach, C, Liu, Y, Zarieh, A, Ely, T, Kucharski, J.M, Kessler, L.V, Wu, T, Wang, Y, Yao, Y, Deng, X, Zarrinkar, P, Dashyant, D, Lorenzi, M.V, Hu-Lowe, D, Patricelli, M.P, Ren, P, Liu, Y. | Deposit date: | 2017-03-23 | Release date: | 2018-02-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Targeting KRAS Mutant Cancers with a Covalent G12C-Specific Inhibitor. Cell, 172, 2018
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2KSM
| Central B domain of Rv0899 from Mycobacterium tuberculosis | Descriptor: | MYCOBACTERIUM TUBERCULOSIS RV0899/MT0922/OmpATb | Authors: | Teriete, P, Yao, Y, Kolodzik, A, Yu, J, Song, H, Niederweis, M, Marassi, F.M. | Deposit date: | 2010-01-07 | Release date: | 2010-02-02 | Last modified: | 2022-03-16 | Method: | SOLUTION NMR | Cite: | Mycobacterium tuberculosis Rv0899 adopts a mixed alpha/beta-structure and does not form a transmembrane beta-barrel. Biochemistry, 49, 2010
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2QC1
| Crystal structure of the extracellular domain of the nicotinic acetylcholine receptor 1 subunit bound to alpha-bungarotoxin at 1.9 A resolution | Descriptor: | Acetylcholine receptor subunit alpha, Alpha-bungarotoxin, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Dellisanti, C.D, Yao, Y, Stroud, J.C, Wang, Z, Chen, L. | Deposit date: | 2007-06-18 | Release date: | 2007-08-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Crystal structure of the extracellular domain of nAChR alpha1 bound to alpha-bungarotoxin at 1.94 A resolution. Nat.Neurosci., 10, 2007
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4ID7
| ACK1 kinase in complex with the inhibitor cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol | Descriptor: | Activated CDC42 kinase 1, SULFATE ION, cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol | Authors: | Jin, M, Wang, J, Kleinberg, A, Kadalbajoo, M, Siu, K, Cooke, A, Bittner, M, Yao, Y, Thelemann, A, Ji, Q, Bhagwat, S, Crew, A.P, Pachter, J, Epstein, D, Mulvihill, M.J. | Deposit date: | 2012-12-11 | Release date: | 2013-01-30 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of potent, selective and orally bioavailable imidazo[1,5-a]pyrazine derived ACK1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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5Z4U
| Crystal Structure of T2R-TTL complex with 7a3 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(4-ethoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole, CALCIUM ION, ... | Authors: | Lai, Q, Wang, Y, Yang, J, Yao, Y. | Deposit date: | 2018-01-14 | Release date: | 2019-01-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.18 Å) | Cite: | Crystal Structure of T2R-TTL complex with 7a3 To Be Published
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6WCR
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4KCC
| Crystal Structure of the NMDA Receptor GluN1 Ligand Binding Domain Apo State | Descriptor: | Glutamate receptor ionotropic, NMDA 1, PHOSPHATE ION | Authors: | Berger, A.J, Lau, A.Y, Mayer, M.L. | Deposit date: | 2013-04-24 | Release date: | 2013-07-31 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.894 Å) | Cite: | Conformational Analysis of NMDA Receptor GluN1, GluN2, and GluN3 Ligand-Binding Domains Reveals Subtype-Specific Characteristics. Structure, 21, 2013
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1FI7
| Solution structure of the imidazole complex of cytochrome C | Descriptor: | CYTOCHROME C, HEME C, IMIDAZOLE | Authors: | Banci, L, Bertini, I, Liu, G, Lu, J, Reddig, T, Tang, W, Wu, Y, Zhu, D. | Deposit date: | 2000-08-03 | Release date: | 2000-08-23 | Last modified: | 2022-02-23 | Method: | SOLUTION NMR | Cite: | Effects of extrinsic imidazole ligation on the molecular and electronic structure of cytochrome c J.Biol.Inorg.Chem., 6, 2001
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4U85
| Human Pin1 with cysteine sulfinic acid 113 | Descriptor: | POLYETHYLENE GLYCOL (N=34), Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Li, W, Zhang, Y. | Deposit date: | 2014-08-01 | Release date: | 2015-04-08 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Pin1 cysteine-113 oxidation inhibits its catalytic activity and cellular function in Alzheimer's disease. Neurobiol.Dis., 76, 2015
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4U86
| Human Pin1 with cysteine sulfonic acid 113 | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Li, W, Zhang, Y. | Deposit date: | 2014-08-01 | Release date: | 2015-04-08 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Pin1 cysteine-113 oxidation inhibits its catalytic activity and cellular function in Alzheimer's disease. Neurobiol.Dis., 76, 2015
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4U84
| Human Pin1 with S-hydroxyl-cysteine 113 | Descriptor: | POLYETHYLENE GLYCOL (N=34), Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Authors: | Li, W, Zhang, Y. | Deposit date: | 2014-08-01 | Release date: | 2015-04-08 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Pin1 cysteine-113 oxidation inhibits its catalytic activity and cellular function in Alzheimer's disease. Neurobiol.Dis., 76, 2015
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8TPI
| Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease | Descriptor: | N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-2-hydroxy-2-methylpropanamide, Non-structural protein 7 | Authors: | Chua, T.K, Song, Y. | Deposit date: | 2023-08-04 | Release date: | 2024-01-24 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease. Acs Infect Dis., 10, 2024
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8TPD
| Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease | Descriptor: | 3C-like proteinase nsp5, N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[3-(2-chloroacetamido)phenyl]furan-2-carboxamide | Authors: | Chua, T.K, Song, Y. | Deposit date: | 2023-08-04 | Release date: | 2024-01-24 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease. Acs Infect Dis., 10, 2024
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8TPC
| Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease | Descriptor: | N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-[4-(2-chloroacetamido)phenyl]furan-2-carboxamide, Non-structural protein 7 | Authors: | Chua, T.K, Song, Y. | Deposit date: | 2023-08-04 | Release date: | 2024-01-24 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease. Acs Infect Dis., 10, 2024
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8TPB
| Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease | Descriptor: | N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-2-chloroacetamide, Non-structural protein 7 | Authors: | Chua, T.K, Song, Y. | Deposit date: | 2023-08-04 | Release date: | 2024-01-24 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease. Acs Infect Dis., 10, 2024
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8TPE
| Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease | Descriptor: | N-[(1R)-2-(benzylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-3-hydroxypropanamide, Non-structural protein 7 | Authors: | Chua, T.K, Song, Y. | Deposit date: | 2023-08-04 | Release date: | 2024-01-24 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease. Acs Infect Dis., 10, 2024
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8TPG
| Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease | Descriptor: | (3R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxybutanamide, Non-structural protein 7 | Authors: | Chua, T.K, Song, Y. | Deposit date: | 2023-08-04 | Release date: | 2024-01-24 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.692 Å) | Cite: | Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease. Acs Infect Dis., 10, 2024
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8TPH
| Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease | Descriptor: | (3R)-N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxybutanamide, Non-structural protein 7 | Authors: | Chua, T.K, Song, Y. | Deposit date: | 2023-08-04 | Release date: | 2024-01-24 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease. Acs Infect Dis., 10, 2024
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8TPF
| Synthesis, X-Ray Crystallographic and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease | Descriptor: | N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxypropanamide, Non-structural protein 7 | Authors: | Chua, T.K, Song, Y. | Deposit date: | 2023-08-04 | Release date: | 2024-01-24 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design, Synthesis, X-ray Crystallography, and Biological Activities of Covalent, Non-Peptidic Inhibitors of SARS-CoV-2 Main Protease. Acs Infect Dis., 10, 2024
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8CC4
| LasB bound to phosphonic acid based inhibitor | Descriptor: | CALCIUM ION, Elastase, ZINC ION, ... | Authors: | Mueller, R, Sikandar, A. | Deposit date: | 2023-01-26 | Release date: | 2023-12-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Inhibitors of the Elastase LasB for the Treatment of Pseudomonas aeruginosa Lung Infections. Acs Cent.Sci., 9, 2023
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4L08
| Crystal structure of the maleamate amidase Ami(C149A) in complex with maleate from Pseudomonas putida S16 | Descriptor: | Hydrolase, isochorismatase family, MALEIC ACID | Authors: | Chen, D.D, Lu, Y, Zhang, Z, Wu, G, Xu, P. | Deposit date: | 2013-05-31 | Release date: | 2014-07-16 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.66 Å) | Cite: | Structural insights into the specific recognition of N-heterocycle biodenitrogenation-derived substrates by microbial amide hydrolases. Mol.Microbiol., 91, 2014
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4L07
| Crystal structure of the maleamate amidase Ami from Pseudomonas putida S16 | Descriptor: | GLYCEROL, Hydrolase, isochorismatase family, ... | Authors: | Chen, D.D, Lu, Y, Zhang, Z, Wu, G, Xu, P. | Deposit date: | 2013-05-30 | Release date: | 2014-07-16 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural insights into the specific recognition of N-heterocycle biodenitrogenation-derived substrates by microbial amide hydrolases. Mol.Microbiol., 91, 2014
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7ND1
| First-in-class small molecule inhibitors of Polycomb Repressive Complex 1 (PRC1) RING domain | Descriptor: | 3-(2-chlorophenyl)-4-ethyl-5-(1~{H}-indol-4-yl)-1~{H}-pyrrole-2-carboxylic acid, E3 ubiquitin-protein ligase RING2, Polycomb complex protein BMI-1, ... | Authors: | Cierpicki, T, Lund, G, Jaremko, L. | Deposit date: | 2021-01-29 | Release date: | 2021-06-16 | Last modified: | 2021-07-07 | Method: | SOLUTION NMR | Cite: | Small-molecule inhibitors targeting Polycomb repressive complex 1 RING domain. Nat.Chem.Biol., 17, 2021
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5GSX
| Mouse MHC class I H-2Kd with a MERS-CoV-derived peptide 142-2 | Descriptor: | 10-mer peptide from Spike protein, Beta-2-microglobulin, H-2 class I histocompatibility antigen, ... | Authors: | Liu, K, Chai, Y, Qi, J, Tan, W, Liu, W.J, Gao, G.F. | Deposit date: | 2016-08-17 | Release date: | 2017-06-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Protective T Cell Responses Featured by Concordant Recognition of Middle East Respiratory Syndrome Coronavirus-Derived CD8+ T Cell Epitopes and Host MHC. J. Immunol., 198, 2017
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