7N4S
 
 | | Bruton's tyrosine kinase in complex with compound 65 | | 分子名称: | (3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one, Tyrosine-protein kinase BTK | | 著者 | Metrick, C.M, Marcotte, D.J. | | 登録日 | 2021-06-04 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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7N4R
 | | Bruton's tyrosine kinase in complex with compound 21 | | 分子名称: | DIMETHYL SULFOXIDE, N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide, Tyrosine-protein kinase BTK | | 著者 | Metrick, C.M, Marcotte, D.J. | | 登録日 | 2021-06-04 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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7N4Q
 | | Bruton's tyrosine kinase in complex with compound 45 | | 分子名称: | (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide, Tyrosine-protein kinase BTK | | 著者 | Metrick, C.M, Marcotte, D.J. | | 登録日 | 2021-06-04 | | 公開日 | 2022-05-18 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 44, 2021
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6O1F
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7O70
 | | KRasG12C ligand complex | | 分子名称: | 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2, CALCIUM ION, GTPase KRas, ... | | 著者 | Phillips, C. | | 登録日 | 2021-04-12 | | 公開日 | 2022-04-20 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | | 主引用文献 | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
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7O83
 | | KRasG12C ligand complex | | 分子名称: | 1-[(7S)-11-chloro-12-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Phillips, C, Breed, J. | | 登録日 | 2021-04-14 | | 公開日 | 2022-04-20 | | 最終更新日 | 2022-05-25 | | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | | 主引用文献 | Discovery of AZD4625, a Covalent Allosteric Inhibitor of the Mutant GTPase KRAS G12C .
J.Med.Chem., 65, 2022
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3UW5
 | | Crystal structure of the BIR domain of MLIAP bound to GDC0152 | | 分子名称: | Baculoviral IAP repeat-containing protein 7, Baculoviral IAP repeat-containing protein 4, GDC-0152, ... | | 著者 | Maurer, B, Hymowitz, S.G. | | 登録日 | 2011-11-30 | | 公開日 | 2012-02-22 | | 最終更新日 | 2017-08-02 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Discovery of a Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (IAP) Proteins and Clinical Candidate for the Treatment of Cancer (GDC-0152).
J.Med.Chem., 55, 2012
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7P0I
 | | Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor Compound 13 | | 分子名称: | (1S,20E)-10-(benzofuran-3-ylmethyl)-12-methyl-15,18-dioxa-5,9,12,24,26-pentazapentacyclo[20.5.2.11,4.13,7.025,28]hentriaconta-3(30),4,6,20,22(29),23,25(28)-heptaene-8,11,27-trione, Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor, TETRAETHYLENE GLYCOL, ... | | 著者 | Southall, S.M. | | 登録日 | 2021-06-29 | | 公開日 | 2022-06-15 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Novel Macrocyclic Antagonists of the Calcitonin Gene-Related Peptide Receptor: Design, Realization, and Structural Characterization of Protein-Ligand Complexes.
Acs Chem Neurosci, 13, 2022
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7P0F
 | | Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0028125 | | 分子名称: | (1S,10R,23E)-12-methyl-10-[(7-methyl-1H-indazol-5-yl)methyl]-15,18,21-trioxa-5,9,12,27,29-pentazapentacyclo[23.5.2.11,4.13,7.028,31]tetratriaconta-3(33),4,6,23,25(32),26,28(31)-heptaene-8,11,30-trione, Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor, TETRAETHYLENE GLYCOL, ... | | 著者 | Southall, S.M, Watson, S.P. | | 登録日 | 2021-06-29 | | 公開日 | 2022-06-15 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Novel Macrocyclic Antagonists of the Calcitonin Gene-Related Peptide Receptor: Design, Realization, and Structural Characterization of Protein-Ligand Complexes.
Acs Chem Neurosci, 13, 2022
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6CFG
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6CF7
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4ZVV
 | | Lactate dehydrogenase A in complex with a trisubstituted piperidine-2,4-dione inhibitor GNE-140 | | 分子名称: | (2~{R})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one, L-lactate dehydrogenase A chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | 著者 | Li, Y, Chen, Z, Eigenbrot, C. | | 登録日 | 2015-05-18 | | 公開日 | 2016-05-18 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Metabolic plasticity underpins innate and acquired resistance to LDHA inhibition.
Nat.Chem.Biol., 12, 2016
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7W8O
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7QA4
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7W8K
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7W8R
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5H64
 | | Cryo-EM structure of mTORC1 | | 分子名称: | Regulatory-associated protein of mTOR, Serine/threonine-protein kinase mTOR, Target of rapamycin complex subunit LST8 | | 著者 | Yang, H, Wang, J, Liu, M, Chen, X, Huang, M, Tan, D, Dong, M, Wong, C.C.L, Wang, J, Xu, Y, Wang, H. | | 登録日 | 2016-11-10 | | 公開日 | 2017-01-25 | | 最終更新日 | 2024-10-09 | | 実験手法 | ELECTRON MICROSCOPY (4.4 Å) | | 主引用文献 | 4.4 angstrom Resolution Cryo-EM structure of human mTOR Complex 1
Protein Cell, 7, 2016
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7W96
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6BYO
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7WE3
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7WEI
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6NZM
 | | Brutons tyrosine kinase in complex with compound 50. | | 分子名称: | 1,2-ETHANEDIOL, N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea, Tyrosine-protein kinase BTK | | 著者 | Marcotte, D.J. | | 登録日 | 2019-02-14 | | 公開日 | 2019-06-12 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Optimization of novel reversible Bruton's tyrosine kinase inhibitors identified using Tethering-fragment-based screens.
Bioorg.Med.Chem., 27, 2019
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3UW4
 | | Crystal structure of cIAP1 BIR3 bound to GDC0152 | | 分子名称: | Baculoviral IAP repeat-containing protein 2, Baculoviral IAP repeat-containing protein 4, GDC0152, ... | | 著者 | Maurer, B, Hymowitz, S. | | 登録日 | 2011-11-30 | | 公開日 | 2012-02-22 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Discovery of a Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (IAP) Proteins and Clinical Candidate for the Treatment of Cancer (GDC-0152).
J.Med.Chem., 55, 2012
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5LUA
 | | Crystal structure of human legumain (AEP) in complex with compound 11b | | 分子名称: | 2,4-di(morpholin-4-yl)aniline, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Dall, E, Ye, K, Brandstetter, H. | | 登録日 | 2016-09-08 | | 公開日 | 2017-03-29 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Inhibition of delta-secretase improves cognitive functions in mouse models of Alzheimer's disease.
Nat Commun, 8, 2017
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7W8Z
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