7B36
| MST4 in complex with compound G-5555 | Descriptor: | 1,2-ETHANEDIOL, 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, CHLORIDE ION, ... | Authors: | Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-11-28 | Release date: | 2020-12-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.10681081 Å) | Cite: | Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors. J.Med.Chem., 64, 2021
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4B5D
| Capitella teleta AChBP in complex with psychonicline (3-((2(S)- Azetidinyl)methoxy)-5-((1S,2R)-2-(2-hydroxyethyl)cyclopropyl)pyridine) | Descriptor: | 2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3-yl]cyclopropyl]ethanol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Nys, M, Ulens, C. | Deposit date: | 2012-08-03 | Release date: | 2012-09-26 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.195 Å) | Cite: | Insights Into the Structural Determinants Required for High- Affinity Binding of Chiral Cyclopropane-Containing Ligands to Alpha4Beta2-Nicotinic Acetylcholine Receptors: An Integrated Approach to Behaviorally Active Nicotinic Ligands. J.Med.Chem., 55, 2012
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8BIO
| Crystal structure of human Ephrin type-A receptor 2 (EPHA2) Kinase domain in complex with MRAL5 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Ephrin type-A receptor 2 | Authors: | Zhubi, R, Rak, M, Lucic, A, Knapp, S, Kraemer, A, Structural Genomics Consortium (SGC) | Deposit date: | 2022-11-02 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Shifting the selectivity of pyrido[2,3-d]pyrimidin-7(8H)-one inhibitors towards the salt-inducible kinase (SIK) subfamily. Eur.J.Med.Chem., 254, 2023
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5N6T
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5N6S
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1PYN
| DUAL-SITE POTENT, SELECTIVE PROTEIN TYROSINE PHOSPHATASE 1B INHIBITOR USING A LINKED FRAGMENT STRATEGY AND A MALONATE HEAD ON THE FIRST SITE | Descriptor: | 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MALONIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Szczepankiewicz, B.G, Liu, G, Hajduk, P.J, Abad-Zapatero, C, Zhonghua, P, Lubben, T, Trevillyan, J.M, Stashko, M, Ballaron, S.J, Liang, H. | Deposit date: | 2003-07-09 | Release date: | 2003-09-16 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and SAR of novel, potent and selective protein tyrosine phosphatase 1B inhibitors. Bioorg.Med.Chem.Lett., 13, 2003
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8B7D
| Luminal domain of TMEM106B | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Transmembrane protein 106B | Authors: | Pye, V.E, Roustan, C, Cherepanov, P. | Deposit date: | 2022-09-29 | Release date: | 2023-07-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | TMEM106B is a receptor mediating ACE2-independent SARS-CoV-2 cell entry. Cell, 186, 2023
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5NKQ
| Crystal structure of a dual topology fluoride ion channel. | Descriptor: | FLUORIDE ION, Monobody, Putative fluoride ion transporter CrcB, ... | Authors: | Stockbridge, R, Miller, C, Newstead, S. | Deposit date: | 2017-03-31 | Release date: | 2017-04-26 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Crystal structures of a double-barrelled fluoride ion channel. Nature, 525, 2015
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4RL7
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5NUF
| Cytosolic Malate Dehydrogenase 1 | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Young, D, Messens, J, Huang, J, Reichheld, J.-P. | Deposit date: | 2017-04-29 | Release date: | 2018-01-10 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Self-protection of cytosolic malate dehydrogenase against oxidative stress in Arabidopsis. J. Exp. Bot., 69, 2018
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5NUE
| Cytosolic Malate Dehydrogenase 1 (peroxide-treated) | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-ETHOXYETHANOL, ... | Authors: | Young, D, Messens, J, Huang, J, Reichheld, J.-P. | Deposit date: | 2017-04-29 | Release date: | 2018-02-28 | Last modified: | 2018-07-04 | Method: | X-RAY DIFFRACTION (1.35000277 Å) | Cite: | Self-protection of cytosolic malate dehydrogenase against oxidative stress in Arabidopsis. J. Exp. Bot., 69, 2018
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7NXJ
| Crystal structure of human Cdk13/Cyclin K in complex with the inhibitor THZ531 | Descriptor: | Cyclin-K, Cyclin-dependent kinase 13, N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide | Authors: | Anand, K, Greifenberg, A.K, Kaltheuner, I.H, Geyer, M. | Deposit date: | 2021-03-18 | Release date: | 2021-05-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma. Eur.J.Med.Chem., 221, 2021
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7NXK
| Crystal structure of human Cdk12/Cyclin K in complex with the inhibitor BSJ-01-175 | Descriptor: | (E)-N-[4-[(1R,3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide, Cyclin-K, Cyclin-dependent kinase 12 | Authors: | Anand, K, Dust, S, Kaltheuner, I.H, Geyer, M. | Deposit date: | 2021-03-18 | Release date: | 2021-05-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure-activity relationship study of THZ531 derivatives enables the discovery of BSJ-01-175 as a dual CDK12/13 covalent inhibitor with efficacy in Ewing sarcoma. Eur.J.Med.Chem., 221, 2021
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8BE4
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8BE5
| Crystal structure of SOS1-KRasG12V-Nanobody22-Nanobody75 | Descriptor: | Isoform 2B of GTPase KRas, Nanobody22, Nanobody75, ... | Authors: | Fischer, B, Wohlkonig, A, Steyaert, J. | Deposit date: | 2022-10-21 | Release date: | 2023-11-01 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (3.13 Å) | Cite: | Allosteric nanobodies to study the interactions between SOS1 and RAS. Nat Commun, 15, 2024
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8BE2
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8BE3
| Crystal structure of KRasG12V-Nanobody84 | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAGNESIUM ION, ... | Authors: | Fischer, B, Wohlkonig, A, Steyaert, J. | Deposit date: | 2022-10-21 | Release date: | 2023-11-01 | Last modified: | 2024-08-14 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Allosteric nanobodies to study the interactions between SOS1 and RAS. Nat Commun, 15, 2024
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8BZJ
| Human MST3 (STK24) kinase in complex with inhibitor MRLW5 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | Authors: | Balourdas, D.I, Rak, M, Tesch, R, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2022-12-14 | Release date: | 2023-01-18 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Development of Selective Pyrido[2,3- d ]pyrimidin-7(8 H )-one-Based Mammalian STE20-Like (MST3/4) Kinase Inhibitors. J.Med.Chem., 67, 2024
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8BZI
| Human MST3 (STK24) kinase in complex with inhibitor MR39 | Descriptor: | 1,2-ETHANEDIOL, 8-(4-azanylbutyl)-6-[2,5-bis(fluoranyl)-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24 | Authors: | Balourdas, D.I, Rak, M, Tesch, R, Knapp, S, Joerger, A.C, Structural Genomics Consortium (SGC) | Deposit date: | 2022-12-14 | Release date: | 2023-01-18 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Shifting the selectivity of pyrido[2,3-d]pyrimidin-7(8H)-one inhibitors towards the salt-inducible kinase (SIK) subfamily. Eur.J.Med.Chem., 254, 2023
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8EME
| EGFR(T790M/V948R) in complex with ZNL-0056 | Descriptor: | Epidermal growth factor receptor, N-{7-methyl-1-[(3S)-1-(prop-2-enoyl)azepan-3-yl]-1H-benzimidazol-2-yl}-5-(prop-2-enamido)thiophene-3-carboxamide | Authors: | Beyett, T.S, Eck, M.J. | Deposit date: | 2022-09-27 | Release date: | 2023-10-18 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (3.32 Å) | Cite: | Molecular Bidents with Two Electrophilic Warheads as a New Pharmacological Modality. Acs Cent.Sci., 10, 2024
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4UZ1
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1GCM
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6KDY
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4X1Q
| The crystal structure of mupain-1 in complex with murinised human uPA at pH7.4 | Descriptor: | Urokinase-type plasminogen activator, mupain-1 | Authors: | Jiang, L, Zhao, B, Xu, P, Andreasen, P, Huang, M. | Deposit date: | 2014-11-25 | Release date: | 2015-03-25 | Last modified: | 2015-11-04 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | A cyclic peptidic serine protease inhibitor: increasing affinity by increasing peptide flexibility. Plos One, 9, 2014
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4X1S
| The crystal structure of mupain-1-16-D9A in complex with murinised human uPA at pH7.4 | Descriptor: | Urokinase-type plasminogen activator, mupain-1-16, piperidine-1-carboximidamide | Authors: | Jiang, L, Zhao, B, Xu, P, Andreasen, P, Huang, M. | Deposit date: | 2014-11-25 | Release date: | 2015-10-28 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A cyclic peptidic serine protease inhibitor: increasing affinity by increasing peptide flexibility. Plos One, 9, 2014
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