5ARF
 
 | | SMYD2 in complex with small molecule inhibitor compound-2 | | Descriptor: | N-LYSINE METHYLTRANSFERASE SMYD2, N-[3-(4-CHLOROPHENYL)-1-{N'-CYANO-N-[3-(DIFLUOROMETHOXY)PHENYL]CARBAMIMIDOYL}-4,5-DIHYDRO-1H- PYRAZOL-4-YL]-N-ETHYL-2-HYDROXYACETAMIDE, S-ADENOSYLMETHIONINE, ... | | Authors: | Hillig, R.C, Badock, V, Barak, N, Stellfeld, T, Eggert, E, ter Laak, A, Weiske, J, Christ, C.D, Koehr, S, Stoeckigt, D, Mowat, J, Mueller, T, Fernandez-Montalvan, A.E, Hartung, I.V, Stresemann, C, Brumby, T, Weinmann, H. | | Deposit date: | 2015-09-24 | | Release date: | 2016-04-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (Bay-598) for the Protein Lysine Methyltransferase Smyd2.
J.Med.Chem., 59, 2016
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7EVR
 | | Crystal structure of hnRNP L RRM2 in complex with SETD2 | | Descriptor: | Heterogeneous nuclear ribonucleoprotein L, SHI domain from Histone-lysine N-methyltransferase SETD2 | | Authors: | Li, F.D, Wang, S.M. | | Deposit date: | 2021-05-22 | | Release date: | 2021-10-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis of the interaction between SETD2 methyltransferase and hnRNP L paralogs for governing co-transcriptional splicing.
Nat Commun, 12, 2021
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7EVS
 | | Crystal structure of hnRNP LL RRM2 in complex with SETD2 | | Descriptor: | Heterogeneous nuclear ribonucleoprotein L-like, SHI domain from Histone-lysine N-methyltransferase SETD2, SULFATE ION | | Authors: | Li, F.D, Wang, S.M. | | Deposit date: | 2021-05-22 | | Release date: | 2021-10-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural basis of the interaction between SETD2 methyltransferase and hnRNP L paralogs for governing co-transcriptional splicing.
Nat Commun, 12, 2021
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5CX3
 | | Crystal structure of FYCO1 LIR in complex with LC3A | | Descriptor: | FYVE and coiled-coil domain-containing protein 1, GLYCEROL, Microtubule-associated proteins 1A/1B light chain 3A | | Authors: | Cheng, X, Pan, L. | | Deposit date: | 2015-07-28 | | Release date: | 2016-08-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis of FYCO1 and MAP1LC3A interaction reveals a novel binding mode for Atg8-family proteins.
Autophagy, 12, 2016
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7V3Z
 | | Structure of cannabinoid receptor type 1(CB1) | | Descriptor: | 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol, CHOLESTEROL, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Liu, Z.J, Shen, L, Hua, T, Yao, D.Q, Wu, L.J. | | Deposit date: | 2021-08-12 | | Release date: | 2021-11-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.29 Å) | | Cite: | A Genetically Encoded F-19 NMR Probe Reveals the Allosteric Modulation Mechanism of Cannabinoid Receptor 1.
J.Am.Chem.Soc., 143, 2021
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7US4
 | | Sars-Cov2 Main Protease in complex with CDD-1819 | | Descriptor: | (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide, 3C-like proteinase | | Authors: | Lu, S, Palzkill, T, Matzuk, M.M, Judge, A. | | Deposit date: | 2022-04-22 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors.
Commun Chem, 6, 2023
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7UR9
 | | SARS-Cov2 Main protease in complex with inhibitor CDD-1845 | | Descriptor: | (2P)-2-(isoquinolin-4-yl)-1-[4-(methylamino)-4-oxobutyl]-N-[(1S)-1-(naphthalen-2-yl)ethyl]-1H-benzimidazole-7-carboxamide, 3C-like proteinase nsp5 | | Authors: | Lu, S, Palzkill, T. | | Deposit date: | 2022-04-21 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors.
Commun Chem, 6, 2023
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7URB
 | | Sars-Cov2 Main Protease in complex with CDD-1733 | | Descriptor: | (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide, 3C-like proteinase | | Authors: | Lu, S, Palzkill, T, Matzuk, M.M, Judge, A. | | Deposit date: | 2022-04-21 | | Release date: | 2023-07-26 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | DNA-encoded chemical libraries yield non-covalent and non-peptidic SARS-CoV-2 main protease inhibitors.
Commun Chem, 6, 2023
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5T5G
 | | human SETD8 in complex with MS2177 | | Descriptor: | 7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine, N-lysine methyltransferase KMT5A, UNKNOWN ATOM OR ION | | Authors: | Yu, W, Tempel, W, Babault, N, Ma, A, Butler, K.V, Jin, J, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-08-30 | | Release date: | 2016-09-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Based Design of a Covalent Inhibitor of the SET Domain-Containing Protein 8 (SETD8) Lysine Methyltransferase.
J. Med. Chem., 59, 2016
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6KP6
 | | The structural study of mutation induced inactivation of Human muscarinic receptor M4 | | Descriptor: | Muscarinic acetylcholine receptor M4,GlgA glycogen synthase,Muscarinic acetylcholine receptor M4 | | Authors: | Wang, J.J, Wu, M, Wu, L.J, Liu, Z.J, Hua, T. | | Deposit date: | 2019-08-14 | | Release date: | 2020-03-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | The structural study of mutation-induced inactivation of human muscarinic receptor M4
Iucrj, 7, 2020
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5TH7
 | | Complex of SETD8 with MS453 | | Descriptor: | 1,2-ETHANEDIOL, N-(3-{[6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)propanamide, N-lysine methyltransferase KMT5A, ... | | Authors: | Yu, W, Tempel, W, Babault, N, Ma, A, Butler, K.V, Jin, J, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-29 | | Release date: | 2016-11-09 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure-Based Design of a Covalent Inhibitor of the SET Domain-Containing Protein 8 (SETD8) Lysine Methyltransferase.
J. Med. Chem., 59, 2016
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7WKC
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6MX8
 | | Crystal structure of anaplastic lymphoma kinase (ALK) bound by Brigatinib | | Descriptor: | 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine, ALK tyrosine kinase receptor | | Authors: | Dougan, D.R, Zhou, T. | | Deposit date: | 2018-10-30 | | Release date: | 2018-12-12 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Discovery of Brigatinib (AP26113), a Phosphine Oxide-Containing, Potent, Orally Active Inhibitor of Anaplastic Lymphoma Kinase.
J. Med. Chem., 59, 2016
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3SMR
 | | Crystal structure of human WD repeat domain 5 with compound | | Descriptor: | 1,2-ETHANEDIOL, 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide, UNKNOWN ATOM OR ION, ... | | Authors: | Dong, A, Dombrovski, L, Wasney, G.A, Tempel, W, Senisterra, G, Bolshan, Y, Smil, D, Nguyen, K.T, Hajian, T, Poda, G, Al-Awar, R, Bountra, C, Weigelt, J, Edwards, A.M, Brown, P.J, Schapira, M, Arrowsmith, C.H, Vedadi, M, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-06-28 | | Release date: | 2011-08-31 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Small-molecule inhibition of MLL activity by disruption of its interaction with WDR5.
Biochem. J., 449, 2013
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7ENQ
 | | Crystal structure of human NAMPT in complex with compound NAT | | Descriptor: | 2-(2-~{tert}-butylphenoxy)-~{N}-(4-hydroxyphenyl)ethanamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | | Authors: | Wang, G, Wu, C, Liu, M, Yao, H, Li, C, Wang, L, Tang, Y. | | Deposit date: | 2021-04-19 | | Release date: | 2022-05-04 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.204966 Å) | | Cite: | Discovery of small-molecule activators of nicotinamide phosphoribosyltransferase (NAMPT) and their preclinical neuroprotective activity.
Cell Res., 32, 2022
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4FMU
 | | Crystal structure of Methyltransferase domain of human SET domain-containing protein 2 Compound: Pr-SNF | | Descriptor: | (2S,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-(propylamino)hexanoic acid, Histone-lysine N-methyltransferase SETD2, UNKNOWN ATOM OR ION, ... | | Authors: | Dong, A, Zeng, H, Ibanez, G, Zheng, W, Tempel, W, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Min, J, Luo, M, Wu, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-06-18 | | Release date: | 2012-09-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Sinefungin Derivatives as Inhibitors and Structure Probes of Protein Lysine Methyltransferase SETD2.
J.Am.Chem.Soc., 134, 2012
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2M0Y
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2MOX
 | | solution structure of tandem SH3 domain of Sorbin and SH3 domain-containing protein 1 | | Descriptor: | Sorbin and SH3 domain-containing protein 1 | | Authors: | Zhao, D, Wang, C, Zhang, J, Wu, J, Shi, Y, Zhang, Z, Gong, Q. | | Deposit date: | 2014-05-07 | | Release date: | 2014-05-28 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structural investigation of the interaction between the tandem SH3 domains of c-Cbl-associated protein and vinculin
J.Struct.Biol., 187, 2014
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2MXP
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5VSF
 | | Structure of human GLP SET-domain (EHMT1) in complex with inhibitor 17 | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, GLYCEROL, Histone-lysine N-methyltransferase EHMT1, ... | | Authors: | Babault, N, Xiong, Y, Liu, J, Jin, J. | | Deposit date: | 2017-05-11 | | Release date: | 2017-07-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-activity relationship studies of G9a-like protein (GLP) inhibitors.
Bioorg. Med. Chem., 25, 2017
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5VSE
 | | Structure of human G9a SET-domain (EHMT2) in complex with inhibitor 17: N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine | | Descriptor: | Histone-lysine N-methyltransferase EHMT2, N~2~-cyclopentyl-6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)quinazoline-2,4-diamine, S-ADENOSYLMETHIONINE, ... | | Authors: | Babault, N, Xiong, Y, Liu, J, Jin, J. | | Deposit date: | 2017-05-11 | | Release date: | 2017-07-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-activity relationship studies of G9a-like protein (GLP) inhibitors.
Bioorg. Med. Chem., 25, 2017
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8SQG
 | | OXA-48 bound to inhibitor CDD-2801 | | Descriptor: | (1M)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl]-3,4'-dicarboxylic acid, BICARBONATE ION, Beta-lactamase | | Authors: | Park, S, Judge, A, Fan, J, Sankaran, B, Palzkill, T. | | Deposit date: | 2023-05-04 | | Release date: | 2024-01-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Exploiting the Carboxylate-Binding Pocket of beta-Lactamase Enzymes Using a Focused DNA-Encoded Chemical Library.
J.Med.Chem., 67, 2024
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8SQF
 | | OXA-48 bound to inhibitor CDD-2725 | | Descriptor: | (1M)-3'-(benzyloxy)-5-hydroxy[1,1'-biphenyl]-3,4'-dicarboxylic acid, BICARBONATE ION, Beta-lactamase | | Authors: | Park, S, Judge, A, Fan, J, Sankaran, B, Prasad, B.V.V, Palzkill, T. | | Deposit date: | 2023-05-04 | | Release date: | 2024-01-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Exploiting the Carboxylate-Binding Pocket of beta-Lactamase Enzymes Using a Focused DNA-Encoded Chemical Library.
J.Med.Chem., 67, 2024
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5VSD
 | | Structure of human GLP SET-domain (EHMT1) in complex with inhibitor 13 | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 6,7-dimethoxy-N~2~-methyl-N~4~-(1-methylpiperidin-4-yl)-N~2~-propylquinazoline-2,4-diamine, GLYCEROL, ... | | Authors: | Babault, N, Xiong, Y, Liu, J, Jin, J. | | Deposit date: | 2017-05-11 | | Release date: | 2017-07-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-activity relationship studies of G9a-like protein (GLP) inhibitors.
Bioorg. Med. Chem., 25, 2017
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6IUO
 | | Crystal structure of FGFR4 kinase domain in complex with a covalent inhibitor | | Descriptor: | Fibroblast growth factor receptor 4, N-({4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}methyl)prop-2-enamide | | Authors: | Xu, Y, Liu, Q. | | Deposit date: | 2018-11-29 | | Release date: | 2019-10-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery and Development of a Series of Pyrazolo[3,4-d]pyridazinone Compounds as the Novel Covalent Fibroblast Growth Factor Receptor Inhibitors by the Rational Drug Design.
J.Med.Chem., 62, 2019
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