7ER2
| Crystal structure of EGFR 696-1022 T790M/C797S in complex with LS_2_40 | 分子名称: | 5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine, Epidermal growth factor receptor | 著者 | Zhu, S.J, Yun, C.H. | 登録日 | 2021-05-05 | 公開日 | 2022-04-20 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.662 Å) | 主引用文献 | Optimization of Brigatinib as New Wild-Type Sparing Inhibitors of EGFR T790M/C797S Mutants. Acs Med.Chem.Lett., 13, 2022
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5CX9
| Crystal structure of CK2alpha with (methyl 4-((3-(3-chloro-4-(phenyl)benzylamino)propyl)amino)-4-oxobutanoate bound | 分子名称: | ACETATE ION, Casein kinase II subunit alpha, PHOSPHATE ION, ... | 著者 | Brear, P, De Fusco, C, Georgiou, K.H, Spring, D, Hyvonen, M. | 登録日 | 2015-07-28 | 公開日 | 2016-11-30 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.732 Å) | 主引用文献 | A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066. Bioorg. Med. Chem., 25, 2017
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6FFK
| Human apo-SOD1 bound to PtCl2(1R,2R-1,4-DACH | 分子名称: | PtCl2(1(R),2(R)-DACH), Superoxide dismutase [Cu-Zn] | 著者 | Calderone, V, Nativi, C, Cantini, F, Di Cesare Mannelli, L. | 登録日 | 2018-01-08 | 公開日 | 2018-11-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Interaction of Half Oxa-/Halfcis-Platin Complex with Human Superoxide Dismutase and Induced Reduction of Neurotoxicity. ACS Med Chem Lett, 9, 2018
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5TZW
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 1-[(3,4-difluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | 分子名称: | MAGNESIUM ION, ZINC ION, [(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](3,4-difluorophenyl)methanone, ... | 著者 | Xu, R, Aertgeerts, K. | 登録日 | 2016-11-22 | 公開日 | 2017-02-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders. J. Med. Chem., 60, 2017
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5U7J
| PDE2 catalytic domain complexed with inhibitors | 分子名称: | 5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine, MAGNESIUM ION, ZINC ION, ... | 著者 | Pandit, J, Parris, K. | 登録日 | 2016-12-12 | 公開日 | 2017-06-28 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor. J. Med. Chem., 60, 2017
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5MIK
| X-ray structure of carboplatin-encapsulated horse spleen apoferritin (rotating anode data) | 分子名称: | CADMIUM ION, CHLORIDE ION, Ferritin light chain, ... | 著者 | Pontillo, N, Ferraro, G, Helliwell, J.R, Merlino, A. | 登録日 | 2016-11-28 | 公開日 | 2017-03-15 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | X-ray Structure of the Carboplatin-Loaded Apo-Ferritin Nanocage. ACS Med Chem Lett, 8, 2017
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5TA2
| Discovery of a Potent Cyclophilin Inhibitor (Compound 7) based on Structural Simplification of Sanglifehrin A | 分子名称: | 11-[(3-hydroxyphenyl)methyl]-18-methoxy-2,17-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A | 著者 | Appleby, T.C, Steadman, V, Pettit, S, Schmitz, U, Mackman, R.L, Schultz, B. | 登録日 | 2016-09-09 | 公開日 | 2017-01-25 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J. Med. Chem., 60, 2017
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5TA4
| Discovery of a Potent Cyclophilin Inhibitor (Compound 8) based on Structural Simplification of Sanglifehrin A | 分子名称: | 18-methoxy-2,11,17-trimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A, SULFATE ION | 著者 | Appleby, T.C, Steadman, V, Pettit, S, Schmitz, U, Mackman, R.L, Schultz, B. | 登録日 | 2016-09-09 | 公開日 | 2017-01-25 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A. J. Med. Chem., 60, 2017
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5TZX
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 1-[(3-chloro-4-fluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | 分子名称: | (3-chloro-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone, MAGNESIUM ION, ZINC ION, ... | 著者 | Xu, R, Aertgeerts, K. | 登録日 | 2016-11-22 | 公開日 | 2017-02-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders. J. Med. Chem., 60, 2017
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5U7I
| PDE2 catalytic domain complexed with inhibitors | 分子名称: | 4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine, MAGNESIUM ION, ZINC ION, ... | 著者 | Pandit, J. | 登録日 | 2016-12-12 | 公開日 | 2017-06-28 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Application of Structure-Based Design and Parallel Chemistry to Identify a Potent, Selective, and Brain Penetrant Phosphodiesterase 2A Inhibitor. J. Med. Chem., 60, 2017
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6QCU
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5TZC
| Crystal Structure of human PDE2a in complex with (5S)-1-[(3-bromo-4-fluorophenyl)carbonyl]-3,3-difluoro-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | 分子名称: | (3-bromo-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone, MAGNESIUM ION, ZINC ION, ... | 著者 | Xu, R, Aertgeerts, K. | 登録日 | 2016-11-21 | 公開日 | 2017-02-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | 主引用文献 | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders. J. Med. Chem., 60, 2017
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5TZH
| CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 2A IN COMPLEX WITH 3,3-difluoro-1-[(4-fluorophenyl)carbonyl]-5-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperidine | 分子名称: | MAGNESIUM ION, ZINC ION, [(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluorophenyl)methanone, ... | 著者 | Xu, R, Aertgeerts, K. | 登録日 | 2016-11-21 | 公開日 | 2017-02-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Design and Synthesis of Novel and Selective Phosphodiesterase 2 (PDE2a) Inhibitors for the Treatment of Memory Disorders. J. Med. Chem., 60, 2017
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5F4R
| HIV-1 gp120 complex with BNW-IV-147 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ENVELOPE GLYCOPROTEIN GP120 of HIV-1 clade C, FORMIC ACID, ... | 著者 | Liang, S, Hendrickson, W.A. | 登録日 | 2015-12-03 | 公開日 | 2016-03-30 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Small-Molecule CD4-Mimics: Structure-Based Optimization of HIV-1 Entry Inhibition. ACS Med Chem Lett, 7, 2016
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7RCB
| Crystal Structure of a PMS2 VUS | 分子名称: | Mismatch repair endonuclease PMS2 | 著者 | D'Arcy, B.M, Prakash, A. | 登録日 | 2021-07-07 | 公開日 | 2022-03-02 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | PMS2 variant results in loss of ATPase activity without compromising mismatch repair. Mol Genet Genomic Med, 10, 2022
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7RCI
| Crystal Structure of a PMS2 VUS with Substrate | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Mismatch repair endonuclease PMS2 | 著者 | D'Arcy, B.M, Prakash, A. | 登録日 | 2021-07-07 | 公開日 | 2022-03-02 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | 主引用文献 | PMS2 variant results in loss of ATPase activity without compromising mismatch repair. Mol Genet Genomic Med, 10, 2022
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7RCK
| Crystal Structure of PMS2 with Substrate | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Mismatch repair endonuclease PMS2 | 著者 | D'Arcy, B.M, Prakash, A. | 登録日 | 2021-07-07 | 公開日 | 2022-03-02 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | 主引用文献 | PMS2 variant results in loss of ATPase activity without compromising mismatch repair. Mol Genet Genomic Med, 10, 2022
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4YJN
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8DWW
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8DWX
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5JY3
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8DWY
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5UY8
| Crystal structure of AICARFT bound to an antifolate | 分子名称: | 5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide, AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, Bifunctional purine biosynthesis protein PURH, ... | 著者 | Wang, J, Wang, Y, Fales, K.R, Atwell, S, Clawson, D. | 登録日 | 2017-02-23 | 公開日 | 2018-01-10 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | 主引用文献 | Discovery of N-(6-Fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide (LSN 3213128), a Potent and Selective Nonclassical Antifolate Aminoimidazole-4-carboxamide Ribonucleotide Formyltransferase (AICARFT) Inhibitor Effective at Tumor Suppression in a Cancer Xenograft Model. J. Med. Chem., 60, 2017
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5UZ0
| Crystal structure of AICARFT bound to an antifolate | 分子名称: | AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, Bifunctional purine biosynthesis protein PURH, MAGNESIUM ION, ... | 著者 | Atwell, S, Wang, Y, Fales, K.R, Clawson, D, Wang, J. | 登録日 | 2017-02-24 | 公開日 | 2018-01-10 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Discovery of N-(6-Fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide (LSN 3213128), a Potent and Selective Nonclassical Antifolate Aminoimidazole-4-carboxamide Ribonucleotide Formyltransferase (AICARFT) Inhibitor Effective at Tumor Suppression in a Cancer Xenograft Model. J. Med. Chem., 60, 2017
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5MIJ
| X-ray structure of carboplatin-encapsulated horse spleen apoferritin | 分子名称: | CADMIUM ION, CHLORIDE ION, Ferritin light chain, ... | 著者 | Pontillo, N, Ferraro, G, Helliwell, J.R, Merlino, A. | 登録日 | 2016-11-28 | 公開日 | 2017-03-15 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | 主引用文献 | X-ray Structure of the Carboplatin-Loaded Apo-Ferritin Nanocage. ACS Med Chem Lett, 8, 2017
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