7AIO
| Structure of Human Potassium Chloride Transporter KCC3 S45D/T940D/T997D in NaCl (Subclass) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Solute carrier family 12 member 6, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Chi, G, Man, H, Ebenhoch, R, Reggiano, G, Pike, A.C.W, Wang, D, McKinley, G, Mukhopadhyay, S.M.M, MacLean, E.M, Chalk, R, Moreau, C, Snee, M, Bohstedt, T, Singh, N.K, Abrusci, P, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Marsden, B.D, Burgess-Brown, N.A, DiMaio, F, Duerr, K.L, Structural Genomics Consortium (SGC) | Deposit date: | 2020-09-28 | Release date: | 2021-06-02 | Last modified: | 2021-07-28 | Method: | ELECTRON MICROSCOPY (3.31 Å) | Cite: | Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters. Embo J., 40, 2021
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7AIN
| Structure of Human Potassium Chloride Transporter KCC3 S45D/T940D/T997D in NaCl (Reference Map) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform 2 of Solute carrier family 12 member 6, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Chi, G, Man, H, Ebenhoch, R, Reggiano, G, Pike, A.C.W, Wang, D, McKinley, G, Mukhopadhyay, S.M.M, MacLean, E.M, Chalk, R, Moreau, C, Snee, M, Bohstedt, T, Singh, N.K, Abrusci, P, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Marsden, B.D, Burgess-Brown, N.A, DiMaio, F, Duerr, K.L, Structural Genomics Consortium (SGC) | Deposit date: | 2020-09-28 | Release date: | 2021-06-02 | Last modified: | 2021-07-28 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters. Embo J., 40, 2021
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6VEI
| Crystal Structure of Human Cytosolic Isocitrate Dehydrogenase (IDH1) R132H Mutant in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol, 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, ACETATE ION, ... | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-01-02 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma. Acs Med.Chem.Lett., 11, 2020
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6VFZ
| Crystal Structure of Human Mitochondrial Isocitrate Dehydrogenase (IDH2) R140Q Mutant Homodimer in Complex with NADPH and AG-881 (Vorasidenib) Inhibitor. | Descriptor: | 6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine, CALCIUM ION, Isocitrate dehydrogenase [NADP], ... | Authors: | Padyana, A, Jin, L. | Deposit date: | 2020-01-07 | Release date: | 2020-02-05 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Vorasidenib (AG-881): A First-in-Class, Brain-Penetrant Dual Inhibitor of Mutant IDH1 and 2 for Treatment of Glioma. Acs Med.Chem.Lett., 11, 2020
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7NGB
| Structure of Wild-Type Human Potassium Chloride Transporter KCC3 in NaCl (LMNG/CHS) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Isoform 2 of Solute carrier family 12 member 6, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Chi, G, Man, H, Pike, A.C.W, Wang, D, McKinley, G, Mukhopadhyay, S.M.M, MacLean, E.M, Chalk, R, Moreau, C, Snee, M, Abrusci, P, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Marsden, B.D, Burgess-Brown, N.A, Duerr, K.L. | Deposit date: | 2021-02-09 | Release date: | 2021-06-09 | Last modified: | 2021-07-28 | Method: | ELECTRON MICROSCOPY (3.64 Å) | Cite: | Phospho-regulation, nucleotide binding and ion access control in potassium-chloride cotransporters. Embo J., 40, 2021
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7MCK
| Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 18 | Descriptor: | N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide, Serine/threonine-protein kinase Chk1 | Authors: | Palte, R. | Deposit date: | 2021-04-02 | Release date: | 2021-06-16 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Optimization of brain-penetrant picolinamide derived leucine-rich repeat kinase 2 (LRRK2) inhibitors. Rsc Med Chem, 12, 2021
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5U2N
| Crystal structure of human NAMPT with A-1326133 | Descriptor: | N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide, Nicotinamide phosphoribosyltransferase, SULFATE ION | Authors: | Longenecker, K.L, Raich, D, Korepanova, A.V. | Deposit date: | 2016-11-30 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Discovery and Characterization of Novel Nonsubstrate and Substrate NAMPT Inhibitors. Mol. Cancer Ther., 16, 2017
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5U2M
| Crystal structure of human NAMPT with A-1293201 | Descriptor: | N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide, Nicotinamide phosphoribosyltransferase, SULFATE ION | Authors: | Longenecker, K.L, Raich, D, Korepanova, A.V. | Deposit date: | 2016-11-30 | Release date: | 2017-06-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Discovery and Characterization of Novel Nonsubstrate and Substrate NAMPT Inhibitors. Mol. Cancer Ther., 16, 2017
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3NEW
| p38-alpha complexed with Compound 10 | Descriptor: | 4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, Mitogen-activated protein kinase 14 | Authors: | Goedken, E.R, Comess, K.M, Sun, C, Argiriadi, M, Jia, Y, Quinn, C.M, Banach, D.L, Marcotte, D, Borhani, D. | Deposit date: | 2010-06-09 | Release date: | 2010-12-01 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | Discovery and Characterization of Non-ATP Site Inhibitors of the Mitogen Activated Protein (MAP) Kinases. Acs Chem.Biol., 6, 2011
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3O17
| Crystal Structure of JNK1-alpha1 isoform | Descriptor: | C-Jun-amino-terminal kinase-interacting protein 1, JIP1, 10MER PEPTIDE, ... | Authors: | Abad-Zapatero, C. | Deposit date: | 2010-07-20 | Release date: | 2011-01-12 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal Structure of JNK1-alpha1 isoform TO BE PUBLISHED
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3O2M
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3B6D
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1C78
| STAPHYLOKINASE (SAK) DIMER | Descriptor: | STAPHYLOKINASE | Authors: | Rao, Z, Jiang, F, Liu, Y, Zhang, X, Chen, Y, Bartlam, M, Song, H, Ding, Y. | Deposit date: | 2000-02-01 | Release date: | 2000-08-01 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of a staphylokinase: variant a model for reduced antigenicity. Eur.J.Biochem., 269, 2002
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1C77
| STAPHYLOKINASE (SAK) DIMER | Descriptor: | STAPHYLOKINASE | Authors: | Rao, Z, Jiang, F, Liu, Y, Zhang, X, Chen, Y, Bartlam, M, Song, H, Ding, Y. | Deposit date: | 2000-02-01 | Release date: | 2000-08-01 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of a staphylokinase: variant a model for reduced antigenicity. Eur.J.Biochem., 269, 2002
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1C79
| STAPHYLOKINASE (SAK) DIMER | Descriptor: | STAPHYLOKINASE | Authors: | Rao, Z, Jiang, F, Liu, Y, Zhang, X, Chen, Y, Bartlam, M, Song, H, Ding, Y. | Deposit date: | 2000-02-01 | Release date: | 2000-08-01 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of a staphylokinase: variant a model for reduced antigenicity. Eur.J.Biochem., 269, 2002
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5KX8
| Irak4-inhibitor co-structure | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-5-piperazin-1-yl-pyrazolo[1,5-a]pyrimidine-3-carboxamide | Authors: | Fischmann, T.O. | Deposit date: | 2016-07-20 | Release date: | 2016-08-17 | Last modified: | 2016-08-24 | Method: | X-RAY DIFFRACTION (2.671 Å) | Cite: | Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
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8QNI
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8QNG
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8QNH
| Crystal structure of the E3 ubiquitin ligase Cbl-b with an allosteric inhibitor (WO2020264398 Ex23) | Descriptor: | 2-{3-[(1s,3R)-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(3S)-3-methylpiperidin-1-yl]methyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-09-26 | Release date: | 2023-11-22 | Last modified: | 2024-01-03 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Discovery of a Novel Benzodiazepine Series of Cbl-b Inhibitors for the Enhancement of Antitumor Immunity. Acs Med.Chem.Lett., 14, 2023
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8QTG
| Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 9) | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-10-12 | Release date: | 2024-01-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.419 Å) | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem., 67, 2024
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8QTH
| Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 8) | Descriptor: | 1-methyl-5-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-(trifluoromethyl)-7H-pyrrolo[2,3-b]pyridin-6-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-10-12 | Release date: | 2024-01-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.198 Å) | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem., 67, 2024
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5KX7
| Irak4-inhibitor co-structure | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N}-(3-aminocarbonyl-1-methyl-pyrazol-4-yl)-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide | Authors: | Fischmann, T.O. | Deposit date: | 2016-07-20 | Release date: | 2016-08-17 | Last modified: | 2016-08-24 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Efforts towards the optimization of a bi-aryl class of potent IRAK4 inhibitors. Bioorg.Med.Chem.Lett., 26, 2016
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8QTJ
| Crystal structure of Cbl-b in complex with an allosteric inhibitor (compound 30) | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{R})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-10-12 | Release date: | 2024-01-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.523 Å) | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem., 67, 2024
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8QTK
| Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 31) | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-10-12 | Release date: | 2024-01-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.873 Å) | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem., 67, 2024
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7YV4
| Crystal structure of human UCHL3 in complex with Farrerol | Descriptor: | (2~{S})-2-(4-hydroxyphenyl)-6,8-dimethyl-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one, Ubiquitin carboxyl-terminal hydrolase isozyme L3 | Authors: | Mao, Z.Y, Xu, X.J, Zhang, W.T. | Deposit date: | 2022-08-18 | Release date: | 2023-04-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Farrerol directly activates the deubiqutinase UCHL3 to promote DNA repair and reprogramming when mediated by somatic cell nuclear transfer. Nat Commun, 14, 2023
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