2LCQ
 
 | | Solution structure of the endonuclease Nob1 from P.horikoshii | | 分子名称: | Putative toxin VapC6, ZINC ION | | 著者 | Veith, T, Martin, R, Wurm, J.P, Weis, B, Duchardt-Ferner, E, Safferthal, C, Hennig, R, Mirus, O, Bohnsack, M.T, Woehnert, J, Schleiff, E. | | 登録日 | 2011-05-05 | | 公開日 | 2011-12-14 | | 最終更新日 | 2024-05-01 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structural and functional analysis of the archaeal endonuclease Nob1.
Nucleic Acids Res., 40, 2012
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3T8M
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5IXS
 | | Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 9: (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one | | 分子名称: | (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one, 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | | 著者 | Ultsch, M, Eigenbrot, C. | | 登録日 | 2016-03-23 | | 公開日 | 2016-09-14 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Cell Active Hydroxylactam Inhibitors of Human Lactate Dehydrogenase with Oral Bioavailability in Mice.
Acs Med.Chem.Lett., 7, 2016
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4J6I
 | | Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform | | 分子名称: | 2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | 著者 | Murray, J.M, Rouge, L, Wu, P. | | 登録日 | 2013-02-11 | | 公開日 | 2013-08-28 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Discovery of thiazolobenzoxepin PI3-kinase inhibitors that spare the PI3-kinase beta isoform.
Bioorg.Med.Chem.Lett., 23, 2013
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7R9L
 | | Crystal structure of HPK1 in complex with compound 2 | | 分子名称: | 2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide, Hematopoietic progenitor kinase | | 著者 | Wu, P, Lehoux, I, Wang, W. | | 登録日 | 2021-06-29 | | 公開日 | 2022-01-05 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.332 Å) | | 主引用文献 | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
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7R9P
 | | Crystal structure of HPK1 in complex with compound 14 | | 分子名称: | 6-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide, Hematopoietic progenitor kinase, SULFATE ION | | 著者 | Wu, P, Lehoux, I, Wang, W. | | 登録日 | 2021-06-29 | | 公開日 | 2022-01-05 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
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7R9T
 | | Crystal structure of HPK1 in complex with compound 17 | | 分子名称: | 6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide, Hematopoietic progenitor kinase | | 著者 | Wu, P, Lehoux, I, Wang, W. | | 登録日 | 2021-06-29 | | 公開日 | 2022-01-05 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
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7R9N
 | | Crystal structure of HPK1 in complex with GNE1858 | | 分子名称: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Hematopoietic progenitor kinase, ... | | 著者 | Wu, P, Lehoux, I, Wang, W. | | 登録日 | 2021-06-29 | | 公開日 | 2022-01-05 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Discovery of Spiro-azaindoline Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).
Acs Med.Chem.Lett., 13, 2022
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9BIK
 | | Crystal structure of inhibitor 1 bound to HPK1 | | 分子名称: | (1S,2S)-N-[(6P)-8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide, 1,2-ETHANEDIOL, Mitogen-activated protein kinase kinase kinase kinase 1 | | 著者 | Kiefer, J.T, Tellis, J.C, Chan, B.K, Wang, W, Wu, P, Siu, M, Heffron, T.P, Choo, E.F. | | 登録日 | 2024-04-23 | | 公開日 | 2024-10-02 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Discovery of GNE-6893, a Potent, Selective, Orally Bioavailable Small Molecule Inhibitor of HPK1.
Acs Med.Chem.Lett., 15, 2024
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4EZK
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4EZL
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5DXU
 | | p110delta/p85alpha with GDC-0326 | | 分子名称: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | 著者 | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | 登録日 | 2015-09-23 | | 公開日 | 2016-01-27 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | | 主引用文献 | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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5DXH
 | | p110alpha/p85alpha with compound 5 | | 分子名称: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate | | 著者 | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | 登録日 | 2015-09-23 | | 公開日 | 2016-01-27 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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5DXT
 | | p110alpha with GDC-0326 | | 分子名称: | (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, 1,2-ETHANEDIOL, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | 著者 | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S.T, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | | 登録日 | 2015-09-23 | | 公開日 | 2016-01-27 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).
J.Med.Chem., 59, 2016
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4EZJ
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4MXM
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4MO7
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6A06
 | | Structure of pSTING complex | | 分子名称: | SULFATE ION, Stimulator of interferon genes protein, cGAMP | | 著者 | Yuan, Z.L, Shang, G.J, Cong, X.Y, Gu, L.C. | | 登録日 | 2018-06-05 | | 公開日 | 2019-06-19 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.792 Å) | | 主引用文献 | Crystal structures of porcine STINGCBD-CDN complexes reveal the mechanism of ligand recognition and discrimination of STING proteins.
J.Biol.Chem., 294, 2019
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6A04
 | | Structure of pSTING complex | | 分子名称: | 9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one), SULFATE ION, Stimulator of interferon genes protein | | 著者 | Yuan, Z.L, Shang, G.J, Cong, X.Y, Gu, L.C. | | 登録日 | 2018-06-05 | | 公開日 | 2019-06-19 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal structures of porcine STINGCBD-CDN complexes reveal the mechanism of ligand recognition and discrimination of STING proteins.
J.Biol.Chem., 294, 2019
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6A05
 | | Structure of pSTING complex | | 分子名称: | 2-amino-9-[(2R,3R,3aR,5S,7aS,9R,10R,10aR,12R,14aS)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one, SULFATE ION, Stimulator of interferon genes protein | | 著者 | Yuan, Z.L, Shang, G.J, Cong, X.Y, Gu, L.C. | | 登録日 | 2018-06-05 | | 公開日 | 2019-06-19 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Crystal structures of porcine STINGCBD-CDN complexes reveal the mechanism of ligand recognition and discrimination of STING proteins.
J.Biol.Chem., 294, 2019
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6A03
 | | Structure of pSTING complex | | 分子名称: | (2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-2,9-bis(6-amino-9H-purin-9-yl)octahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8 ]tetraoxadiphosphacyclododecine-3,5,10,12-tetrol 5,12-dioxide, SULFATE ION, Stimulator of interferon genes protein | | 著者 | Yuan, Z.L, Shang, G.J, Cong, X.Y, Gu, L.C. | | 登録日 | 2018-06-05 | | 公開日 | 2019-06-19 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.597 Å) | | 主引用文献 | Crystal structures of porcine STINGCBD-CDN complexes reveal the mechanism of ligand recognition and discrimination of STING proteins.
J.Biol.Chem., 294, 2019
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4JNK
 | | Lactate Dehydrogenase A in complex with inhibitor compound 22 | | 分子名称: | (2R)-2-{[5-cyano-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | 著者 | Eigenbrot, C, Ultsch, M. | | 登録日 | 2013-03-15 | | 公開日 | 2013-05-22 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.896 Å) | | 主引用文献 | Identification of substituted 2-thio-6-oxo-1,6-dihydropyrimidines as inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 23, 2013
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5VFI
 | | Bruton's tyrosine kinase (BTK) with GDC-0853 | | 分子名称: | 1,2-ETHANEDIOL, 2-[3'-(hydroxymethyl)-1-methyl-5-({5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl}amino)-6-oxo[1,6-dihydro[3,4'-bipyridine]]-2'-yl]-7,7-dimethyl-3,4,7,8-tetrahydro-2H-cyclopenta[4,5]pyrrolo[1,2-a]pyrazin-1(6H)-one, SULFATE ION, ... | | 著者 | Steinbacher, S, Eigenbrot, C. | | 登録日 | 2017-04-07 | | 公開日 | 2018-02-28 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Discovery of GDC-0853: A Potent, Selective, and Noncovalent Bruton's Tyrosine Kinase Inhibitor in Early Clinical Development.
J. Med. Chem., 61, 2018
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4QO8
 | | Lactate Dehydrogenase A in complex with substituted 3-Hydroxy-2-mercaptocyclohex-2-enone compound 104 | | 分子名称: | (5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | 著者 | Eigenbrot, C, Ultsch, M. | | 登録日 | 2014-06-19 | | 公開日 | 2014-07-16 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.001 Å) | | 主引用文献 | Identification of substituted 3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Bioorg.Med.Chem.Lett., 24, 2014
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4QO7
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