7XC4
| Crystal structure of SARS-CoV-2 NSP3 Macrodomain 3 (SARS-unique domain-M) in complex with Oxaprozin | Descriptor: | 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid, Papain-like protease nsp3 | Authors: | Li, J, Liu, Y, Gao, J, Ruan, K. | Deposit date: | 2022-03-22 | Release date: | 2022-11-23 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Two Binding Sites of SARS-CoV-2 Macrodomain 3 Probed by Oxaprozin and Meclomen. J.Med.Chem., 65, 2022
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6KUA
| Crystal structure of the nicotinamidase SaPncA from Staphylococcus aureus | Descriptor: | Cysteine hydrolase, ZINC ION | Authors: | Shang, F, Lan, J, Liu, W, Xu, Y, Chen, Y. | Deposit date: | 2019-08-31 | Release date: | 2019-10-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.104 Å) | Cite: | Crystal structure of the nicotinamidase SaPncA from Staphylococcus aureus To Be Published
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8J00
| Human KCNQ2-CaM in complex with CBD | Descriptor: | Calmodulin-1, Potassium voltage-gated channel subfamily KQT member 2, cannabidiol | Authors: | Ma, D, Li, X, Guo, J. | Deposit date: | 2023-04-09 | Release date: | 2023-11-29 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Ligand activation mechanisms of human KCNQ2 channel. Nat Commun, 14, 2023
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8IZY
| Human KCNQ2-CaM in complex with HN37 | Descriptor: | Potassium voltage-gated channel subfamily KQT member 2, methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimethyl-phenyl]carbamate | Authors: | Ma, D, Li, X, Guo, J. | Deposit date: | 2023-04-09 | Release date: | 2023-11-29 | Method: | ELECTRON MICROSCOPY (2.5 Å) | Cite: | Ligand activation mechanisms of human KCNQ2 channel. Nat Commun, 14, 2023
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8J03
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8J05
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8J04
| Human KCNQ2-CaM-HN37 complex in the presence of PIP2 | Descriptor: | Calmodulin-1, Potassium voltage-gated channel subfamily KQT member 2, methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimethyl-phenyl]carbamate | Authors: | Ma, D, Li, X, Guo, J. | Deposit date: | 2023-04-09 | Release date: | 2023-12-06 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Ligand activation mechanisms of human KCNQ2 channel. Nat Commun, 14, 2023
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8J02
| Human KCNQ2(F104A)-CaM-PIP2-CBD complex in state II | Descriptor: | Calmodulin-1, Potassium voltage-gated channel subfamily KQT member 2, [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate, ... | Authors: | Ma, D, Li, X, Guo, J. | Deposit date: | 2023-04-09 | Release date: | 2023-12-13 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Ligand activation mechanisms of human KCNQ2 channel. Nat Commun, 14, 2023
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8J01
| Human KCNQ2-CaM in complex with CBD and PIP2 | Descriptor: | Calmodulin-1, Potassium voltage-gated channel subfamily KQT member 2, [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate, ... | Authors: | Ma, D, Li, X, Guo, J. | Deposit date: | 2023-04-09 | Release date: | 2023-12-13 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Ligand activation mechanisms of human KCNQ2 channel. Nat Commun, 14, 2023
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6PEB
| Crystal Structure of human NAMPT in complex with NVP-LTM976 | Descriptor: | N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-3-(pyridin-3-yl)azetidine-1-carboxamide, Nicotinamide phosphoribosyltransferase, PHOSPHATE ION | Authors: | Weihofen, W.A. | Deposit date: | 2019-06-20 | Release date: | 2019-12-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Scaffold Morphing Identifies 3-Pyridyl Azetidine Ureas as Inhibitors of Nicotinamide Phosphoribosyltransferase (NAMPT). Acs Med.Chem.Lett., 10, 2019
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8E7E
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8E7J
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6B4U
| Crystal structure of MCL-1 in complex with a BIM competitive inhibitor | Descriptor: | 7-(2-methylphenyl)-1-[2-(morpholin-4-yl)ethyl]-3-{3-[(naphthalen-1-yl)oxy]propyl}-1H-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 | Authors: | Judge, R.A, Souers, A.J. | Deposit date: | 2017-09-27 | Release date: | 2017-10-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-guided design of a series of MCL-1 inhibitors with high affinity and selectivity. J. Med. Chem., 58, 2015
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6B4L
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4CFV
| Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | Descriptor: | 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylphenol, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ... | Authors: | Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R. | Deposit date: | 2013-11-19 | Release date: | 2014-12-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode. J.Med.Chem., 57, 2014
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4CFW
| Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | Descriptor: | 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylbenzenesulfonamide, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2 | Authors: | Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R. | Deposit date: | 2013-11-19 | Release date: | 2013-12-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode. J.Med.Chem., 57, 2014
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7YRD
| histone methyltransferase | Descriptor: | DNA (146-MER), Histone H2A.Z, Histone H2B 1.1, ... | Authors: | Li, H, Wang, W.Y. | Deposit date: | 2022-08-09 | Release date: | 2023-08-16 | Last modified: | 2023-12-13 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural insight into H4K20 methylation on H2A.Z-nucleosome by SUV420H1. Mol.Cell, 83, 2023
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4CFM
| Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | Descriptor: | 6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2 | Authors: | Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R. | Deposit date: | 2013-11-18 | Release date: | 2014-12-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode. J.Med.Chem., 57, 2014
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4CFU
| Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | Descriptor: | 3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic acid, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ... | Authors: | Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R. | Deposit date: | 2013-11-19 | Release date: | 2014-12-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode. J.Med.Chem., 57, 2014
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7YRG
| histone methyltransferase | Descriptor: | DNA (146-MER), Histone H2A.Z, Histone H2B 1.1, ... | Authors: | Li, H, Wang, W.Y. | Deposit date: | 2022-08-09 | Release date: | 2023-12-13 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Structural insight into H4K20 methylation on H2A.Z-nucleosome by SUV420H1. Mol.Cell, 83, 2023
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6JIV
| SspE crystal structure | Descriptor: | SspE protein | Authors: | Bing, Y.Z, Yang, H.G. | Deposit date: | 2019-02-23 | Release date: | 2020-03-25 | Last modified: | 2020-07-08 | Method: | X-RAY DIFFRACTION (3.31 Å) | Cite: | SspABCD-SspE is a phosphorothioation-sensing bacterial defence system with broad anti-phage activities. Nat Microbiol, 5, 2020
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4AQL
| HUMAN GUANINE DEAMINASE IN COMPLEX WITH VALACYCLOVIR | Descriptor: | 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl L-valinate, GUANINE DEAMINASE, ZINC ION | Authors: | Welin, M, Egeblad, L, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Graslund, S, Hammarstrom, M, Johansson, I, Karlberg, T, Kotenyova, T, Moche, M, Nyman, T, Persson, C, Schuler, H, Thorsell, A.G, Tresaugues, L, Weigelt, J, Nordlund, P. | Deposit date: | 2012-04-18 | Release date: | 2012-05-02 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Pan-Pathway Based Interaction Profiling of Fda-Approved Nucleoside and Nucleobase Analogs with Enzymes of the Human Nucleotide Metabolism. Plos One, 7, 2012
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7WG6
| Neutral Omicron Spike Trimer | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | Authors: | Cui, Z, Wang, X. | Deposit date: | 2021-12-28 | Release date: | 2022-05-18 | Last modified: | 2022-07-20 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structural and functional characterizations of infectivity and immune evasion of SARS-CoV-2 Omicron. Cell, 185, 2022
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6O2Z
| Crystal structure of IDH1 R132H mutant in complex with compound 32 | Descriptor: | 6-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methylpyridine-3-carbonitrile, GLYCEROL, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | Authors: | Toms, A.V, Lin, J. | Deposit date: | 2019-02-25 | Release date: | 2019-06-26 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery and Optimization of Quinolinone Derivatives as Potent, Selective, and Orally Bioavailable Mutant Isocitrate Dehydrogenase 1 (mIDH1) Inhibitors. J.Med.Chem., 62, 2019
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4CFN
| Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 6-(cyclohexylmethoxy)-8-(trifluoromethyl)-9H-purin-2-amine, CYCLIN-A2, ... | Authors: | Carbain, B, Paterson, D.J, Anscombe, E, Campbell, A, Cano, C, Echalier, A, Endicott, J, Golding, B.T, Haggerty, K, Hardcastle, I.R, Jewsbury, P, Newell, D.R, Noble, M.E.M, Roche, C, Wang, L.Z, Griffin, R. | Deposit date: | 2013-11-19 | Release date: | 2013-12-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode. J.Med.Chem., 57, 2014
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