6ZK5
| Plant nucleoside hydrolase - ZmNRh3 enzyme in complex with forodesine | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL, CALCIUM ION, ... | Authors: | Morera, S, Vigouroux, A, Kopecny, D. | Deposit date: | 2020-06-29 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Plant nucleoside N-ribohydrolases: riboside binding and role in nitrogen storage mobilization. Plant J., 2023
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1N2R
| A natural selected dimorphism in HLA B*44 alters self, peptide reportoire and T cell recognition. | Descriptor: | ACETIC ACID, Beta-2-microglobulin, HLA DPA*0201 PEPTIDE, ... | Authors: | Macdonald, W.A, Purcell, A.W, Williams, D.S, Mifsud, N, Ely, L.K, Gorman, J.J, Clements, C.S, Kjer-Nielsen, L, Koelle, D.M, Brooks, A.G, Lovrecz, G.O, Lu, L, Rossjohn, J, McCluskey, J. | Deposit date: | 2002-10-24 | Release date: | 2004-03-16 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A naturally selected dimorphism within the HLA-B44 supertype alters class I structure, peptide repertoire, and T cell recognition. J.Exp.Med., 198, 2003
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6B3F
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5LGG
| The N-terminal WD40 domain of Apc1 (Anaphase promoting complex subunit 1) | Descriptor: | Anaphase-promoting complex subunit 1,Anaphase-promoting complex subunit 1,Anaphase-promoting complex subunit 1,Anaphase-promoting complex subunit 1 | Authors: | Li, Q, Aibara, S, Barford, D. | Deposit date: | 2016-07-07 | Release date: | 2016-10-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | WD40 domain of Apc1 is critical for the coactivator-induced allosteric transition that stimulates APC/C catalytic activity. Proc.Natl.Acad.Sci.USA, 113, 2016
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6B38
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6B3G
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7X6K
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3w | Descriptor: | 1H-indole-2-carbaldehyde, 3C-like proteinase | Authors: | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | Deposit date: | 2022-03-07 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination. J.Med.Chem., 65, 2022
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7X6J
| SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3af | Descriptor: | 3C-like proteinase, quinoline-2-carboxylic acid | Authors: | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | Deposit date: | 2022-03-07 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination. J.Med.Chem., 65, 2022
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6B36
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6B3C
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6B3H
| Crystal Structure of HIV Protease complexed with N-(2-(2-((6R,9S)-2,2-dioxido-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl)-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide | Descriptor: | CHLORIDE ION, HIV-1 Protease, N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide | Authors: | Su, H.P. | Deposit date: | 2017-09-21 | Release date: | 2018-01-03 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors. ACS Med Chem Lett, 8, 2017
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3ZN3
| N-terminal domain of S. pombe Cdc23 APC subunit | Descriptor: | ANAPHASE-PROMOTING COMPLEX SUBUNIT 8, MERCURY (II) ION | Authors: | Zhang, Z, Yang, J, Conin, N, Kulkarni, K, Barford, D. | Deposit date: | 2013-02-13 | Release date: | 2013-02-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Four Canonical Tpr Subunits of Human Apc/C Form Related Homo-Dimeric Structures and Stack in Parallel to Form a Tpr Suprahelix J.Mol.Biol., 425, 2013
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6BOE
| TBK1 in complex with amide-coupled tetrazole analog of amlexanox | Descriptor: | 2-amino-5-oxo-7-(propan-2-yl)-N-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxamide, Serine/threonine-protein kinase TBK1 | Authors: | Beyett, T.S, Tesmer, J.J.G. | Deposit date: | 2017-11-19 | Release date: | 2018-09-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.598 Å) | Cite: | Carboxylic Acid Derivatives of Amlexanox Display Enhanced Potency toward TBK1 and IKKepsilonand Reveal Mechanisms for Selective Inhibition. Mol. Pharmacol., 94, 2018
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6CES
| Cryo-EM structure of GATOR1-RAG | Descriptor: | GATOR complex protein DEPDC5, GATOR complex protein NPRL2, GATOR complex protein NPRL3, ... | Authors: | Shen, K, Huang, R.K, Brignole, E.J, Yu, Z, Sabatini, D.M. | Deposit date: | 2018-02-12 | Release date: | 2018-03-28 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Architecture of the human GATOR1 and GATOR1-Rag GTPases complexes. Nature, 556, 2018
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6CQ5
| TBK1 in Complex with Sulfone Analog of Amlexanox | Descriptor: | 2-amino-7-(1,1-dioxo-1lambda~6~-thian-4-yl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1 | Authors: | Beyett, T.S, Tesmer, J.J.G. | Deposit date: | 2018-03-14 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.354 Å) | Cite: | Design, synthesis, and biological activity of substituted 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid derivatives as inhibitors of the inflammatory kinases TBK1 and IKK epsilon for the treatment of obesity. Bioorg. Med. Chem., 26, 2018
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6CQ4
| TBK1 in Complex with Cyclohexyl Analog of Amlexanox | Descriptor: | 2-amino-7-(4,4-difluorocyclohexyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1 | Authors: | Beyett, T.S, Tesmer, J.J.G. | Deposit date: | 2018-03-14 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Design, synthesis, and biological activity of substituted 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid derivatives as inhibitors of the inflammatory kinases TBK1 and IKK epsilon for the treatment of obesity. Bioorg. Med. Chem., 26, 2018
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6CET
| Cryo-EM structure of GATOR1 | Descriptor: | GATOR complex protein DEPDC5, GATOR complex protein NPRL2, GATOR complex protein NPRL3 | Authors: | Shen, K, Huang, R.K, Brignole, E.J, Yu, Z, Sabatini, D.M. | Deposit date: | 2018-02-12 | Release date: | 2018-03-28 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (4.4 Å) | Cite: | Architecture of the human GATOR1 and GATOR1-Rag GTPases complexes. Nature, 556, 2018
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6BOD
| TBK1 in complex with ethyl ester analog of amlexanox | Descriptor: | Serine/threonine-protein kinase TBK1, ethyl 2-amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylate | Authors: | Beyett, T.S, Tesmer, J.J.G. | Deposit date: | 2017-11-19 | Release date: | 2018-09-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.197 Å) | Cite: | Carboxylic Acid Derivatives of Amlexanox Display Enhanced Potency toward TBK1 and IKKepsilonand Reveal Mechanisms for Selective Inhibition. Mol. Pharmacol., 94, 2018
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6CQ0
| TBK1 in Complex with Dimethyl Amino Analog of Amlexanox | Descriptor: | 2-amino-7-[3-(dimethylamino)propyl]-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1 | Authors: | Beyett, T.S, Tesmer, J.J.G. | Deposit date: | 2018-03-14 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | Design, synthesis, and biological activity of substituted 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid derivatives as inhibitors of the inflammatory kinases TBK1 and IKK epsilon for the treatment of obesity. Bioorg. Med. Chem., 26, 2018
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6BNY
| TBK1 in complex with tetrazole analog of amlexanox | Descriptor: | 2-amino-7-(propan-2-yl)-3-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridin-5-one, Serine/threonine-protein kinase TBK1 | Authors: | Beyett, T.S, Tesmer, J.J.G. | Deposit date: | 2017-11-17 | Release date: | 2018-09-26 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.341 Å) | Cite: | Carboxylic Acid Derivatives of Amlexanox Display Enhanced Potency toward TBK1 and IKKepsilonand Reveal Mechanisms for Selective Inhibition. Mol. Pharmacol., 94, 2018
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7E18
| Crystal structure of SAR-CoV-2 3CL protease complex with inhibitor YH-53 | Descriptor: | 1,2-ETHANEDIOL, N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, Replicase polyprotein 1ab | Authors: | Senda, M, Konno, S, Hayashi, Y, Senda, T. | Deposit date: | 2021-02-01 | Release date: | 2021-06-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | 3CL Protease Inhibitors with an Electrophilic Arylketone Moiety as Anti-SARS-CoV-2 Agents. J.Med.Chem., 65, 2022
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7E19
| Crystal structure of SAR-CoV-2 3CL protease complex with inhibitor SH-5 | Descriptor: | (phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate, 3C-like proteinase | Authors: | Senda, M, Konno, S, Hayashi, Y, Senda, T. | Deposit date: | 2021-02-01 | Release date: | 2021-06-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | 3CL Protease Inhibitors with an Electrophilic Arylketone Moiety as Anti-SARS-CoV-2 Agents. J.Med.Chem., 65, 2022
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7BG0
| Fusion of MBP and the backbone of the long-acting amylin analog AM833. | Descriptor: | Maltose/maltodextrin-binding periplasmic protein,Islet amyloid polypeptide, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Johansson, E. | Deposit date: | 2021-01-05 | Release date: | 2021-08-04 | Last modified: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Development of Cagrilintide, a Long-Acting Amylin Analogue. J.Med.Chem., 64, 2021
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2CJI
| Crystal structure of a Human Factor Xa inhibitor complex | Descriptor: | 6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Watson, N.S, Campbell, M, Chan, C, Convery, M.A, Hamblin, J.N, Kelly, H.A, King, N.P, Mason, A.M, Mitchell, C, Patel, V.K, Senger, S, Shah, G.P, Weston, H.E, Whitworth, C, Young, R.J. | Deposit date: | 2006-04-03 | Release date: | 2006-05-17 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Design and Synthesis of Orally Active Pyrrolidin-2-One-Based Factor Xa Inhibitors Bioorg.Med.Chem.Lett., 16, 2006
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5BPT
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