6IUP
| Crystal structure of FGFR4 kinase domain in complex with compound 5 | Descriptor: | DIMETHYL SULFOXIDE, 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}prop-2-enamide | Authors: | Xu, Y, Liu, Q. | Deposit date: | 2018-11-29 | Release date: | 2019-11-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 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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6CHP
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6LZE
| The crystal structure of COVID-19 main protease in complex with an inhibitor 11a | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | Authors: | Zhang, B, Zhang, Y, Jing, Z, Liu, X, Yang, H, Liu, H, Rao, Z, Jiang, H. | Deposit date: | 2020-02-19 | Release date: | 2020-04-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.505 Å) | Cite: | Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease. Science, 368, 2020
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6CHN
| Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)ethyl)phenoxy)piperidine-1-carboxylate | Descriptor: | DI(HYDROXYETHYL)ETHER, Phosphopantetheine adenylyltransferase, SULFATE ION, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6CKW
| Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-((7-(((S)-2-amino-2-(2-methoxyphenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)-3-(3-chlorophenyl)propanenitrile | Descriptor: | (3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-03-01 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6CHO
| Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-2-((1-(3-(4-methoxyphenoxy)phenyl)ethyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | Descriptor: | 2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one, Phosphopantetheine adenylyltransferase, SULFATE ION, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6CHL
| Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile | Descriptor: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6CHQ
| Phosphopantetheine adenylyltransferase (CoaD) in complex with 2-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine | Descriptor: | 2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | Authors: | Mamo, M, Appleton, B.A. | Deposit date: | 2018-02-22 | Release date: | 2018-04-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity. J. Med. Chem., 61, 2018
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6M0K
| The crystal structure of COVID-19 main protease in complex with an inhibitor 11b | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(2~{S})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | Authors: | Zhang, B, Zhao, Y, Jin, Z, Liu, X, Yang, H, Liu, H, Rao, Z, Jiang, H. | Deposit date: | 2020-02-22 | Release date: | 2020-04-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.504 Å) | Cite: | Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease. Science, 368, 2020
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7NA3
| HDM2 in complex with compound 62 | Descriptor: | 3-[4-(5-chloropyridin-3-yl)-2-[(2S)-1-methoxypropan-2-yl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one, Isoform 11 of E3 ubiquitin-protein ligase Mdm2, SULFATE ION | Authors: | Scapin, G. | Deposit date: | 2021-06-19 | Release date: | 2021-11-10 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7NA4
| HDM2 in complex with compound 63 | Descriptor: | 3-[4-(5-chloropyridin-3-yl)-2-[(R)-cyclopropyl(ethoxy)methyl]-3-{(1R)-1-[(1r,4R)-4-methylcyclohexyl]ethyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one, CHLORIDE ION, GLYCEROL, ... | Authors: | Scapin, G. | Deposit date: | 2021-06-19 | Release date: | 2021-11-10 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7NA2
| HDM2 in complex with compound 56 | Descriptor: | 3-[4-(5-chloropyridin-3-yl)-2-[(4aR,7aR)-hexahydrocyclopenta[b][1,4]oxazin-4(4aH)-yl]-3-{[(1r,4R)-4-methylcyclohexyl]methyl}-3H-imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazol-5(4H)-one, Isoform 11 of E3 ubiquitin-protein ligase Mdm2 | Authors: | Scapin, G. | Deposit date: | 2021-06-19 | Release date: | 2021-11-10 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7NA1
| HDM2 in complex with compound 2 | Descriptor: | 8-(1-benzothiophen-5-yl)-7-[(4-chlorophenyl)methyl]-6-{[(1R)-1-cyclopropylethyl]amino}-7H-purine-2-carboxylic acid, CITRIC ACID, E3 ubiquitin-protein ligase Mdm2, ... | Authors: | Scapin, G. | Deposit date: | 2021-06-19 | Release date: | 2021-11-10 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of MK-4688 : an Efficient Inhibitor of the HDM2-p53 Protein-Protein Interaction. J.Med.Chem., 64, 2021
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4AAA
| Crystal structure of the human CDKL2 kinase domain | Descriptor: | 1,2-ETHANEDIOL, 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE, CYCLIN-DEPENDENT KINASE-LIKE 2 | Authors: | Canning, P, Vollmar, M, Cooper, C.D.O, Mahajan, P, Daga, N, Berridge, G, Burgess-Brown, N, Muniz, J.R.C, Krojer, T, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | Deposit date: | 2011-11-30 | Release date: | 2011-12-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | CDKL Family Kinases Have Evolved Distinct Structural Features and Ciliary Function. Cell Rep, 22, 2018
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4PPI
| Crystal structure of Bcl-xL hexamer | Descriptor: | Bcl-2-like protein 1, GLYCEROL | Authors: | Sreekanth, R, Yoon, H.S. | Deposit date: | 2014-02-27 | Release date: | 2015-03-04 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.851 Å) | Cite: | Structural transition in Bcl-xL and its potential association with mitochondrial calcium ion transport Sci Rep, 5, 2015
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4BBM
| CRYSTAL STRUCTURE OF THE HUMAN CDKL2 KINASE DOMAIN WITH BOUND TCS 2312 | Descriptor: | 1,2-ETHANEDIOL, 4'-[5-[[3-[(CYCLOPROPYLAMINO)METHYL]PHENYL]AMINO]-1H-PYRAZOL-3-YL]-[1,1'-BIPHENYL]-2,4-DIOL, CHLORIDE ION, ... | Authors: | Canning, P, Elkins, J.M, Cooper, C.D.O, Mahajan, P, Daga, N, Berridge, G, Burgess-Brown, N, Muniz, J.R.C, Krojer, T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Bullock, A. | Deposit date: | 2012-09-26 | Release date: | 2012-10-17 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | CDKL Family Kinases Have Evolved Distinct Structural Features and Ciliary Function. Cell Rep, 22, 2018
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4BGQ
| Crystal structure of the human CDKL5 kinase domain | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CYCLIN-DEPENDENT KINASE-LIKE 5, ... | Authors: | Canning, P, Krojer, T, Goubin, S, Mahajan, P, Vollmar, M, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | Deposit date: | 2013-03-28 | Release date: | 2013-05-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | CDKL Family Kinases Have Evolved Distinct Structural Features and Ciliary Function. Cell Rep, 22, 2018
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7NWF
| Crystal structure of Bacteroides thetaiotamicron EndoBT-3987 in complex with hybrid-type glycan (GalGlcNAcMan5GlcNAc) product | Descriptor: | Endo-beta-N-acetylglucosaminidase F1, GLYCEROL, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Trastoy, B, Du, J.J, Garcia-Alija, M, Sundberg, E.J, Guerin, M.E. | Deposit date: | 2021-03-16 | Release date: | 2021-08-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | GH18 endo-beta-N-acetylglucosaminidases use distinct mechanisms to process hybrid-type N-linked glycans. J.Biol.Chem., 297, 2021
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8A64
| cryoEM structure of the catalytically inactive EndoS from S. pyogenes in complex with the Fc region of immunoglobulin G1. | Descriptor: | Endo-beta-N-acetylglucosaminidase F2, Immunoglobulin gamma-1 heavy chain, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Trastoy, B, Cifuente, J.O, Du, J.J, Sundberg, E.J, Guerin, M.E. | Deposit date: | 2022-06-16 | Release date: | 2023-04-05 | Last modified: | 2023-07-26 | Method: | ELECTRON MICROSCOPY (4.6 Å) | Cite: | Mechanism of antibody-specific deglycosylation and immune evasion by Streptococcal IgG-specific endoglycosidases. Nat Commun, 14, 2023
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5FEQ
| EGFR KINASE DOMAIN IN COMPLEX WITH A COVALENT AMINOBENZIMIDAZOLE | Descriptor: | Epidermal growth factor receptor, ~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide | Authors: | DiDonato, M, Spraggon, G. | Deposit date: | 2015-12-17 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers. J.Med.Chem., 59, 2016
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5FEE
| EGFR kinase domain T790M mutant in complex with a covalent aminobenzimidazole inhibitor. | Descriptor: | Epidermal growth factor receptor, ~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide | Authors: | DiDonato, M, Spraggon, G. | Deposit date: | 2015-12-16 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Discovery of (R,E)-N-(7-Chloro-1-(1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl)-1H-benzo[d]imidazol-2-yl)-2-methylisonicotinamide (EGF816), a Novel, Potent, and WT Sparing Covalent Inhibitor of Oncogenic (L858R, ex19del) and Resistant (T790M) EGFR Mutants for the Treatment of EGFR Mutant Non-Small-Cell Lung Cancers. J.Med.Chem., 59, 2016
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8AZY
| KRAS-G12D in complex with BI-2865 | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Boettcher, J, Herdeis, L. | Deposit date: | 2022-09-06 | Release date: | 2023-06-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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8AZR
| KRAS in complex with precursor 1 | Descriptor: | (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Boettcher, J, Herdeis, L. | Deposit date: | 2022-09-06 | Release date: | 2023-06-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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8AZV
| KRAS in complex with BI-2865 | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Boettcher, J, Herdeis, L. | Deposit date: | 2022-09-06 | Release date: | 2023-06-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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8AZX
| KRAS-G12C in complex with BI-2865 | Descriptor: | (4S)-2-azanyl-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-1-ium-2-yl]ethoxy]pyrimidin-2-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile, 1,2-ETHANEDIOL, GTPase KRas, ... | Authors: | Boettcher, J, Herdeis, L. | Deposit date: | 2022-09-06 | Release date: | 2023-06-07 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Pan-KRAS inhibitor disables oncogenic signalling and tumour growth. Nature, 619, 2023
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