4QQ5
 
 | | Crystal Structure of FGF Receptor (FGFR) 4 Kinase Harboring the V550L Gate-Keeper Mutation in Complex With FIIN-2, an Irreversible Tyrosine Kinase Inhibitor Capable of Overcoming FGFR Kinase Gate-Keeper Mutations | | 分子名称: | Fibroblast growth factor receptor 4, N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide | | 著者 | Huang, Z, Mohammadi, M. | | 登録日 | 2014-06-26 | | 公開日 | 2014-10-29 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.203 Å) | | 主引用文献 | DFG-out Mode of Inhibition by an Irreversible Type-1 Inhibitor Capable of Overcoming Gate-Keeper Mutations in FGF Receptors.
Acs Chem.Biol., 10, 2015
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4QQJ
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4QQT
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4QRC
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8HE7
 | | ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | | 分子名称: | 1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1, processed C-terminus, ... | | 著者 | Wang, X.Y, Zhou, J, Xu, B.L. | | 登録日 | 2022-11-07 | | 公開日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Discovery of Quinazoline-2,4(1 H ,3 H )-dione Derivatives Containing a Piperizinone Moiety as Potent PARP-1/2 Inhibitors─Design, Synthesis, In Vivo Antitumor Activity, and X-ray Crystal Structure Analysis.
J.Med.Chem., 66, 2023
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8HE8
 | | Human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | | 分子名称: | 1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione, GLYCEROL, Poly [ADP-ribose] polymerase 2 | | 著者 | Wang, X.Y, Xu, B.L, Zhou, J. | | 登録日 | 2022-11-07 | | 公開日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | | 主引用文献 | Discovery of Quinazoline-2,4(1 H ,3 H )-dione Derivatives Containing a Piperizinone Moiety as Potent PARP-1/2 Inhibitors─Design, Synthesis, In Vivo Antitumor Activity, and X-ray Crystal Structure Analysis.
J.Med.Chem., 66, 2023
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8HZQ
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8HZT
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6CJ7
 | | Crystal structure of Manduca sexta Serine protease inhibitor (Serpin)-12 | | 分子名称: | Serpin-12 | | 著者 | Gulati, M, Hu, Y, Peng, S, Pathak, P.K, Wang, Y, Deng, J, Jiang, H. | | 登録日 | 2018-02-26 | | 公開日 | 2018-07-04 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Manduca sexta serpin-12 controls the prophenoloxidase activation system in larval hemolymph.
Insect Biochem. Mol. Biol., 99, 2018
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7WD1
 | | Crystal structure of R14 bound to SARS-CoV-2 RBD | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, R14, Spike protein S1, ... | | 著者 | Wang, Q.H, Gao, G.F, Qi, J.X, Su, C, Liu, H.H, Wu, L.L. | | 登録日 | 2021-12-20 | | 公開日 | 2022-12-21 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Two pan-SARS-CoV-2 nanobodies and their multivalent derivatives effectively prevent Omicron infections in mice.
Cell Rep Med, 4, 2023
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7WD2
 | | Crystal structure of S43 bound to SARS-CoV-2 RBD | | 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, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Wang, Q.H, Gao, G.F, Qi, J.X, Su, C, Liu, H.H, Wu, L.L. | | 登録日 | 2021-12-20 | | 公開日 | 2022-12-21 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.69 Å) | | 主引用文献 | Two pan-SARS-CoV-2 nanobodies and their multivalent derivatives effectively prevent Omicron infections in mice.
Cell Rep Med, 4, 2023
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7F2L
 | | Crystal structure of PDE4D catalytic domain complexed with compound 18a | | 分子名称: | (~{E})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | 著者 | Huang, Y.-Y, He, X, Luo, H.-B. | | 登録日 | 2021-06-11 | | 公開日 | 2021-10-20 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.10111427 Å) | | 主引用文献 | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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7F2M
 | | Crystal structure of PDE4D catalytic domain complexed with compound 18d | | 分子名称: | (~{Z})-4-[9-[(4-fluorophenyl)methoxy]-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | 著者 | Huang, Y.-Y, He, X, Luo, H.-B. | | 登録日 | 2021-06-11 | | 公開日 | 2021-10-20 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.20004153 Å) | | 主引用文献 | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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7F2K
 | | Crystal structure of PDE4D catalytic domain complexed with compound 17a | | 分子名称: | (~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid, Isoform 3 of cAMP-specific 3',5'-cyclic phosphodiesterase 4D, MAGNESIUM ION, ... | | 著者 | Huang, Y.-Y, He, X, Luo, H.-B. | | 登録日 | 2021-06-11 | | 公開日 | 2021-10-20 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.10001969 Å) | | 主引用文献 | Mangostanin Derivatives as Novel and Orally Active Phosphodiesterase 4 Inhibitors for the Treatment of Idiopathic Pulmonary Fibrosis with Improved Safety.
J.Med.Chem., 64, 2021
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7CHV
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7DML
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7E9A
 | | Crystal structure of KPC-2 in complex with (S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid (4a-(S)) | | 分子名称: | 2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid, ACETIC ACID, Beta-lactamase, ... | | 著者 | Li, G.-B, Yan, Y.-H. | | 登録日 | 2021-03-03 | | 公開日 | 2021-08-04 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Design and enantioselective synthesis of 3-( alpha-acrylic acid) benzoxaboroles to combat carbapenemase resistance.
Chem.Commun.(Camb.), 57, 2021
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7E0Q
 | | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1S,2R)-2-(((6-Bromo-1H-indazol-4-yl)amino)methyl)cyclohexan-1-ol (22) | | 分子名称: | (1~{S},2~{R})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Li, G.-B, Ning, X.-L. | | 登録日 | 2021-01-28 | | 公開日 | 2021-07-21 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.462 Å) | | 主引用文献 | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease.
J.Med.Chem., 64, 2021
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7E0P
 | | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 4-(((6-Bromo-1H-indazol-4-yl)amino)methyl)phenol (2) | | 分子名称: | 4-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]phenol, ACETIC ACID, Indoleamine 2,3-dioxygenase 1, ... | | 著者 | Li, G.-B, Ning, X.-L. | | 登録日 | 2021-01-28 | | 公開日 | 2021-07-21 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.635 Å) | | 主引用文献 | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease.
J.Med.Chem., 64, 2021
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7E0T
 | | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1R,2S)-2-(((5-bromo-1H-indazol-4-yl)amino)methyl)Cyclohexan-1-ol (36) | | 分子名称: | (1~{R},2~{S})-2-[[(5-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Li, G.-B, Ning, X.-L. | | 登録日 | 2021-01-28 | | 公開日 | 2021-07-21 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.137 Å) | | 主引用文献 | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease.
J.Med.Chem., 64, 2021
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7E0O
 | | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 6-Bromo-1H-indazol-4-amine (1) | | 分子名称: | 6-bromanyl-1~{H}-indazol-4-amine, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Li, G.-B, Ning, X.-L. | | 登録日 | 2021-01-28 | | 公開日 | 2021-07-21 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (3.337 Å) | | 主引用文献 | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease.
J.Med.Chem., 64, 2021
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7E0S
 | | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1R,2S)-2-(((6-Bromo-1H-indazol-4-yl)amino)methyl)cyclohexan-1-ol (23) | | 分子名称: | (1~{R},2~{S})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol, ACETIC ACID, Indoleamine 2,3-dioxygenase 1, ... | | 著者 | Li, G.-B, Ning, X.-L. | | 登録日 | 2021-01-28 | | 公開日 | 2021-07-21 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.712 Å) | | 主引用文献 | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease.
J.Med.Chem., 64, 2021
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7E0U
 | | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-chlorocyclohexyl)methyl)-1H-indazol-4-amine (39) | | 分子名称: | 6-bromanyl-~{N}-[[(1~{S},2~{S})-2-chloranylcyclohexyl]methyl]-1~{H}-indazol-4-amine, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Li, G.-B, Ning, X.-L. | | 登録日 | 2021-01-28 | | 公開日 | 2021-07-21 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.278 Å) | | 主引用文献 | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease.
J.Med.Chem., 64, 2021
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7DYY
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7DZ1
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