2H96
 
 | | Discovery of Potent, Highly Selective, and Orally Bioavailable Pyridine Carboxamide C-jun NH2-terminal Kinase Inhibitors | | 分子名称: | 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE, C-jun-amino-terminal kinase-interacting protein 1, GLYCEROL, ... | | 著者 | Abad-Zapatero, C. | | 登録日 | 2006-06-09 | | 公開日 | 2006-07-25 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Discovery of potent, highly selective, and orally bioavailable pyridine carboxamide c-Jun NH2-terminal kinase inhibitors.
J.Med.Chem., 49, 2006
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8HDL
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7MKM
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7MKL
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8WFX
 | | Cryo-EM structure of CRISPR-Csm effector complex from Mycobacterium canettii | | 分子名称: | CRISPR system Cms endoribonuclease Csm3, CRISPR system Cms protein Csm2, CRISPR system Cms protein Csm4, ... | | 著者 | Huo, Y, Ma, X, Jiang, T. | | 登録日 | 2023-09-20 | | 公開日 | 2024-07-31 | | 実験手法 | ELECTRON MICROSCOPY (3.73 Å) | | 主引用文献 | Type-III-A structure of mycobacteria CRISPR-Csm complexes involving atypical crRNAs.
Int.J.Biol.Macromol., 260, 2024
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4ZZH
 | | SIRT1/Activator Complex | | 分子名称: | (4S)-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide, NAD-dependent protein deacetylase sirtuin-1, ZINC ION | | 著者 | Dai, H. | | 登録日 | 2015-05-22 | | 公開日 | 2015-07-15 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (3.1001 Å) | | 主引用文献 | Crystallographic structure of a small molecule SIRT1 activator-enzyme complex.
Nat Commun, 6, 2015
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4ZZI
 | | SIRT1/Activator/Inhibitor Complex | | 分子名称: | (3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide, 4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide, NAD-dependent protein deacetylase sirtuin-1, ... | | 著者 | Dai, H. | | 登録日 | 2015-05-22 | | 公開日 | 2015-07-15 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.7346 Å) | | 主引用文献 | Crystallographic structure of a small molecule SIRT1 activator-enzyme complex.
Nat Commun, 6, 2015
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4YFF
 | | TNNI3K complexed with inhibitor 2 | | 分子名称: | 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide, Serine/threonine-protein kinase TNNI3K | | 著者 | Shewchuk, L.M, Wang, L, Lawhorn, B.G. | | 登録日 | 2015-02-25 | | 公開日 | 2015-09-23 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (3.07 Å) | | 主引用文献 | Identification of Purines and 7-Deazapurines as Potent and Selective Type I Inhibitors of Troponin I-Interacting Kinase (TNNI3K).
J.Med.Chem., 58, 2015
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4YFI
 | | TNNI3K complexed with inhibitor 1 | | 分子名称: | N-methyl-3-(9H-purin-6-ylamino)benzenesulfonamide, Serine/threonine-protein kinase TNNI3K | | 著者 | Shewchuk, L.M, Wang, L, Lawhorn, B.G. | | 登録日 | 2015-02-25 | | 公開日 | 2015-09-23 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Identification of Purines and 7-Deazapurines as Potent and Selective Type I Inhibitors of Troponin I-Interacting Kinase (TNNI3K).
J.Med.Chem., 58, 2015
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7U6R
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7JI3
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4ZMJ
 | | Crystal Structure of Ligand-Free BG505 SOSIP.664 HIV-1 Env Trimer | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein gp160, ... | | 著者 | Kwon, Y.D, Kwong, P.D. | | 登録日 | 2015-05-04 | | 公開日 | 2015-06-24 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (3.31 Å) | | 主引用文献 | Crystal structure, conformational fixation and entry-related interactions of mature ligand-free HIV-1 Env.
Nat.Struct.Mol.Biol., 22, 2015
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7JKY
 | | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with YF3-126 | | 分子名称: | Bromodomain-containing protein 4, N-(1-[1,1-di(pyridin-2-yl)ethyl]-6-{1-methyl-6-oxo-5-[(piperidin-4-yl)amino]-1,6-dihydropyridin-3-yl}-1H-indol-4-yl)ethanesulfonamide, SODIUM ION | | 著者 | Ratia, K.M, Xiong, R, Li, Y, Shen, Z, Zhao, J, Huang, F, Dubrovyskyii, O, Thatcher, G.R. | | 登録日 | 2020-07-29 | | 公開日 | 2021-08-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | | 主引用文献 | Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib.
J.Med.Chem., 63, 2020
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7JKZ
 | | Bromodomain-containing protein 4 (BRD4) bromodomain 2 (BD2) complexed with YF3-126 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ... | | 著者 | Ratia, K.M, Xiong, R, Li, Y, Shen, Z, Zhao, J, Huang, F, Dubrovyskyii, O, Thatcher, G.R. | | 登録日 | 2020-07-29 | | 公開日 | 2021-08-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | | 主引用文献 | Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib.
J.Med.Chem., 63, 2020
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7JKW
 | | Bromodomain-containing protein 4 (BRD4) bromodomain 1 (BD1) complexed with ZN1-99 | | 分子名称: | Bromodomain-containing protein 4, N-(6-{5-[(azetidin-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridin-3-yl}-1-[1,1-di(pyridin-2-yl)ethyl]-1H-indol-4-yl)ethanesulfonamide | | 著者 | Ratia, K.M, Xiong, R, Li, Y, Shen, Z, Zhao, J, Huang, F, Dubrovyskyii, O, Thatcher, G.R. | | 登録日 | 2020-07-29 | | 公開日 | 2021-08-25 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Novel Pyrrolopyridone Bromodomain and Extra-Terminal Motif (BET) Inhibitors Effective in Endocrine-Resistant ER+ Breast Cancer with Acquired Resistance to Fulvestrant and Palbociclib.
J.Med.Chem., 63, 2020
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4TWO
 | | Human EphA3 Kinase domain in complex with compound 164 | | 分子名称: | 5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino}-5-oxopentanoic acid, Ephrin type-A receptor 3 | | 著者 | Dong, J, Caflisch, A. | | 登録日 | 2014-07-01 | | 公開日 | 2015-05-13 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.047 Å) | | 主引用文献 | Structural Analysis of the Binding of Type I, I1/2, and II Inhibitors to Eph Tyrosine Kinases.
Acs Med.Chem.Lett., 6, 2015
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4TWN
 | | Human EphA3 Kinase domain in complex with Birb796 | | 分子名称: | 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, Ephrin type-A receptor 3 | | 著者 | Dong, J, Caflisch, A. | | 登録日 | 2014-07-01 | | 公開日 | 2015-05-13 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.706 Å) | | 主引用文献 | Structural Analysis of the Binding of Type I, I1/2, and II Inhibitors to Eph Tyrosine Kinases.
Acs Med.Chem.Lett., 6, 2015
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8X5D
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1A5W
 | | ASV INTEGRASE CORE DOMAIN WITH HIV-1 INTEGRASE INHIBITOR Y3 | | 分子名称: | 4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID, INTEGRASE | | 著者 | Lubkowski, J, Yang, F, Alexandratos, J, Wlodawer, A. | | 登録日 | 1998-02-18 | | 公開日 | 1998-05-27 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure of the catalytic domain of avian sarcoma virus integrase with a bound HIV-1 integrase-targeted inhibitor.
Proc.Natl.Acad.Sci.USA, 95, 1998
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1A5V
 | | ASV INTEGRASE CORE DOMAIN WITH HIV-1 INTEGRASE INHIBITOR Y3 AND MN CATION | | 分子名称: | 4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID, INTEGRASE, MANGANESE (II) ION | | 著者 | Lubkowski, J, Yang, F, Alexandratos, J, Wlodawer, A. | | 登録日 | 1998-02-18 | | 公開日 | 1998-05-27 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structure of the catalytic domain of avian sarcoma virus integrase with a bound HIV-1 integrase-targeted inhibitor.
Proc.Natl.Acad.Sci.USA, 95, 1998
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1A5X
 | | ASV INTEGRASE CORE DOMAIN WITH HIV-1 INTEGRASE INHIBITOR Y3 | | 分子名称: | 4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2,7-DISULFONIC ACID, INTEGRASE | | 著者 | Lubkowski, J, Yang, F, Alexandratos, J, Wlodawer, A. | | 登録日 | 1998-02-18 | | 公開日 | 1998-05-27 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structure of the catalytic domain of avian sarcoma virus integrase with a bound HIV-1 integrase-targeted inhibitor.
Proc.Natl.Acad.Sci.USA, 95, 1998
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3U6J
 | | Crystal structure of the VEGFR2 kinase domain in complex with a pyrazolone inhibitor | | 分子名称: | N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide, Vascular endothelial growth factor receptor 2 | | 著者 | Whittington, D.A, Long, A, Rose, P, Gu, Y, Zhao, H. | | 登録日 | 2011-10-12 | | 公開日 | 2012-02-22 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Structure-based design of novel class II c-Met inhibitors: 1. Identification of pyrazolone-based derivatives.
J.Med.Chem., 55, 2012
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5DE1
 | | Crystal structure of human IDH1 in complex with GSK321A | | 分子名称: | (7R)-1-(4-fluorobenzyl)-N-{3-[(1S)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrol-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide, Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Concha, N.O, Smallwood, A, Qi, H. | | 登録日 | 2015-08-25 | | 公開日 | 2015-10-07 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | New IDH1 mutant inhibitors for treatment of acute myeloid leukemia.
Nat.Chem.Biol., 11, 2015
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4HGT
 | | Crystal structure of ck1d with compound 13 | | 分子名称: | 2-{2-[(3,4-difluorophenoxy)methyl]-5-methoxypyridin-4-yl}-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one, Casein kinase I isoform delta | | 著者 | Huang, X. | | 登録日 | 2012-10-08 | | 公開日 | 2012-11-21 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure-Based Design of Potent and Selective CK1 gamma Inhibitors.
ACS Med Chem Lett, 3, 2012
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4ZZJ
 | | SIRT1/Activator/Substrate Complex | | 分子名称: | (3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide, Ac-p53, CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | 著者 | Dai, H. | | 登録日 | 2015-05-22 | | 公開日 | 2015-07-15 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.7403 Å) | | 主引用文献 | Crystallographic structure of a small molecule SIRT1 activator-enzyme complex.
Nat Commun, 6, 2015
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