8XEG
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8CIJ
| CRYSTAL STRUCTURE OF HUMAN HPK1 (MAP4K1) COMPLEX WITH 2-[8-Amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-isoquinolin-3-ylamino]-6-isopropyl-5,6-dihydro-4H-1,6,8a-triaza-azulen-7-one | Descriptor: | 2-[[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4~{H}-pyrazolo[1,5-d][1,4]diazepin-7-one, Mitogen-activated protein kinase kinase kinase kinase 1 | Authors: | Musil, D, Toure, M. | Deposit date: | 2023-02-09 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.821 Å) | Cite: | Discovery of quinazoline HPK1 inhibitors with high cellular potency. Bioorg.Med.Chem., 92, 2023
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8CDW
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4WD5
| Crystal structure of EGFR 696-1022 T790M in complex with QL-X138 | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, N-{2-methyl-5-[2-oxo-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-1(2H)-yl]phenyl}propanamide | Authors: | Yun, C.H, Eck, M.J. | Deposit date: | 2014-09-07 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Crystal structure of EGFR 696-1022 T790M in complex with QL-X138 To Be Published
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7CJF
| Crystal structure of SARS-CoV-2 RBD in complex with a neutralizing antibody Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, antibody heavy chain, ... | Authors: | Guo, Y, Li, X, Zhang, G, Fu, D, Schweizer, L, Zhang, H, Rao, Z. | Deposit date: | 2020-07-10 | Release date: | 2020-11-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.108 Å) | Cite: | A SARS-CoV-2 neutralizing antibody with extensive Spike binding coverage and modified for optimal therapeutic outcomes. Nat Commun, 12, 2021
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7LJB
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6TYM
| KEAP1 Kelch domain in complex with Compound 9 | Descriptor: | (3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Marcotte, D.J. | Deposit date: | 2019-08-09 | Release date: | 2020-01-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.422 Å) | Cite: | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators. Bioorg.Med.Chem.Lett., 30, 2020
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6TYP
| KEAP1 Kelch domain in complex with Compound 2 | Descriptor: | (3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid, FORMIC ACID, Kelch-like ECH-associated protein 1 | Authors: | Marcotte, D.J. | Deposit date: | 2019-08-09 | Release date: | 2020-01-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design, synthesis and identification of novel, orally bioavailable non-covalent Nrf2 activators. Bioorg.Med.Chem.Lett., 30, 2020
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6WMW
| GFRAL receptor bound with two antibody Fabs (3P10, 25M22) | Descriptor: | FAB25M22 heavy chain fragment, FAB25M22 light chain, FAB3P10 heavy chain fragment, ... | Authors: | White, A, Lakshminarasimhan, D, Olland, A, Suto, R.K. | Deposit date: | 2020-04-21 | Release date: | 2020-07-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | Antibody-mediated inhibition of GDF15-GFRAL activity reverses cancer cachexia in mice. Nat Med, 26, 2020
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6CKC
| Structure of PRMT5:MEP50 in complex with LLY-283, a potent and selective inhibitor of PRMT5, with antitumor activity | Descriptor: | 7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein 50, Protein arginine N-methyltransferase 5 | Authors: | Antonysamy, S. | Deposit date: | 2018-02-27 | Release date: | 2018-05-16 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | LLY-283, a Potent and Selective Inhibitor of Arginine Methyltransferase 5, PRMT5, with Antitumor Activity. ACS Med Chem Lett, 9, 2018
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3BR9
| Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | Descriptor: | (2R)-2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)propanamide, RNA-directed RNA polymerase | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | Deposit date: | 2007-12-21 | Release date: | 2008-12-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine. Bioorg.Med.Chem.Lett., 18, 2008
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3BSC
| Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | Descriptor: | 5-hydroxy-4-(7-methoxy-1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-2-(3-methylbutyl)-6-phenylpyridazin-3(2H)-one, RNA-directed RNA polymerase | Authors: | Zhao, Q, Showalter, R.E, Han, Q, Kissinger, C.R. | Deposit date: | 2007-12-23 | Release date: | 2008-12-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine. Bioorg.Med.Chem.Lett., 18, 2008
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3BSA
| Crystal Structure of HCV NS5B Polymerase with a Novel Pyridazinone Inhibitor | Descriptor: | 2-({3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothia diazin-7-yl}oxy)acetamide, RNA-directed RNA polymerase | Authors: | Han, Q, Showalter, R.E, Zhao, Q, Kissinger, C.R. | Deposit date: | 2007-12-23 | Release date: | 2008-12-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda6-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 1: exploration of 7'-substitution of benzothiadiazine. Bioorg.Med.Chem.Lett., 18, 2008
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2OSL
| Crystal structure of Rituximab Fab in complex with an epitope peptide | Descriptor: | B-lymphocyte antigen CD20, heavy chain of the Rituximab Fab fragment,heavy chain of the Rituximab Fab fragment, light chain of the Rituximab Fab fragment,light chain of the Rituximab Fab fragment | Authors: | Du, J, Zhong, C, Ding, J. | Deposit date: | 2007-02-06 | Release date: | 2007-04-10 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis for recognition of CD20 by therapeutic antibody Rituximab J.Biol.Chem., 282, 2007
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3PDV
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3BKY
| Crystal Structure of Chimeric Antibody C2H7 Fab in complex with a CD20 Peptide | Descriptor: | B-lymphocyte antigen CD20, the Fab fragment of chimeric 2H7, heavy chain, ... | Authors: | Du, J, Zhong, C, Ding, J. | Deposit date: | 2007-12-07 | Release date: | 2008-04-29 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Crystal structure of chimeric antibody C2H7 Fab in complex with a CD20 peptide Mol.Immunol., 45, 2008
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4YGX
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4YH1
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4YGY
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1T1K
| NMR STRUCTURE OF HUMAN INSULIN MUTANT HIS-B10-ASP, VAL-B12-ALA, PRO-B28-LYS, LYS-B29-PRO, 15 STRUCTURES | Descriptor: | Insulin | Authors: | Huang, K, Xu, B, Hu, S.Q, Chu, Y.C, Hua, Q.X, Whittaker, J, Nakagawa, S.H, De Meyts, P, Katsoyannis, P.G, Weiss, M.A. | Deposit date: | 2004-04-16 | Release date: | 2004-08-10 | Last modified: | 2021-10-27 | Method: | SOLUTION NMR | Cite: | How Insulin Binds: the B-Chain alpha-Helix Contacts the L1 beta-Helix of the Insulin Receptor. J.Mol.Biol., 341, 2004
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1T1Q
| NMR STRUCTURE OF HUMAN INSULIN MUTANT HIS-B10-ASP, VAL-B12-ABA, PRO-B28-LYS, LYS-B29-PRO, 15 STRUCTURES | Descriptor: | Insulin, insulin | Authors: | Huang, K, Xu, B, Hu, S.Q, Chu, Y.C, Hua, Q.X, Whittaker, J, Nakagawa, S.H, De Meyts, P, Katsoyannis, P.G, Weiss, M.A. | Deposit date: | 2004-04-16 | Release date: | 2004-08-10 | Last modified: | 2021-10-27 | Method: | SOLUTION NMR | Cite: | How Insulin Binds: the B-Chain alpha-Helix Contacts the L1 beta-Helix of the Insulin Receptor. J.Mol.Biol., 341, 2004
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1T1P
| NMR STRUCTURE OF HUMAN INSULIN MUTANT HIS-B10-ASP, VAL-B12-THR, PRO-B28-LYS, LYS-B29-PRO, 15 STRUCTURES | Descriptor: | Insulin, insulin | Authors: | Huang, K, Xu, B, Hu, S.Q, Chu, Y.C, Hua, Q.X, Whittaker, J, Nakagawa, S.H, De Meyts, P, Katsoyannis, P.G, Weiss, M.A. | Deposit date: | 2004-04-16 | Release date: | 2004-08-10 | Last modified: | 2021-10-27 | Method: | SOLUTION NMR | Cite: | How Insulin Binds: the B-Chain alpha-Helix Contacts the L1 beta-Helix of the Insulin Receptor. J.Mol.Biol., 341, 2004
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4N4I
| Crystal structure of the Bromo-PWWP of the mouse zinc finger MYND-type containing 11 isoform alpha in complex with histone H3.3K36me3 | Descriptor: | DI(HYDROXYETHYL)ETHER, PHOSPHATE ION, Peptide from Histone H3.3, ... | Authors: | Li, Y, Ren, Y, Li, H. | Deposit date: | 2013-10-08 | Release date: | 2014-03-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.999 Å) | Cite: | ZMYND11 links histone H3.3K36me3 to transcription elongation and tumour suppression Nature, 508, 2014
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4N4H
| Crystal structure of the Bromo-PWWP of the mouse zinc finger MYND-type containing 11 isoform alpha in complex with histone H3.1K36me3 | Descriptor: | DI(HYDROXYETHYL)ETHER, PHOSPHATE ION, Peptide from Histone H3.1, ... | Authors: | Li, Y, Ren, Y, Li, H. | Deposit date: | 2013-10-08 | Release date: | 2014-03-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.302 Å) | Cite: | ZMYND11 links histone H3.3K36me3 to transcription elongation and tumour suppression Nature, 508, 2014
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6IIL
| USP14 catalytic domain bind to IU1-47 | Descriptor: | 1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one, Ubiquitin carboxyl-terminal hydrolase 14 | Authors: | Mei, Z.Q, Wang, Y.W, Wang, F, Wang, J.W, He, W, Ding, S, Li, J.W. | Deposit date: | 2018-10-07 | Release date: | 2018-12-12 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Small molecule inhibitors reveal allosteric regulation of USP14 via steric blockade. Cell Res., 28, 2018
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