4LKO
| Crystal structure of human DPP-IV in complex with BMS-744891 | 分子名称: | 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one, Dipeptidyl peptidase 4 | 著者 | Klei, H.E. | 登録日 | 2013-07-08 | 公開日 | 2013-09-04 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.43 Å) | 主引用文献 | Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778). J.Med.Chem., 56, 2013
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4WD5
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4JH0
| Crystal structure of dipeptidyl-peptidase 4 (CD26, adenosine deaminase complexing protein 2) (DPP-IV-WT) complex with bms-767778 AKA 2-(3-(aminomethyl)-4-(2,4- dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6h-pyrrolo[3,4- b]pyridin-6-yl)-n,n-dimethylacetamide | 分子名称: | 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide, Dipeptidyl peptidase 4 | 著者 | Klei, H.E. | 登録日 | 2013-03-04 | 公開日 | 2013-09-04 | 最終更新日 | 2013-10-09 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N,N-dimethylacetamide (BMS-767778). J.Med.Chem., 56, 2013
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5WOB
| Crystal Structure Analysis of Fab1-Bound Human Insulin Degrading Enzyme (IDE) in Complex with Insulin | 分子名称: | IDE-bound Fab heavy chain, IDE-bound Fab light chain, Insulin, ... | 著者 | McCord, L.A, Liang, W.G, Farcasanu, M, Wang, A.G, Koide, S, Tang, W.J. | 登録日 | 2017-08-01 | 公開日 | 2018-04-18 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (3.95 Å) | 主引用文献 | Ensemble cryoEM elucidates the mechanism of insulin capture and degradation by human insulin degrading enzyme. Elife, 7, 2018
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4WU7
| HLA-A24 in complex with HIV-1 Nef134-8(2F) | 分子名称: | 8-Mer peptide from Protein Nef, Beta-2-microglobulin, HLA class I histocompatibility antigen, ... | 著者 | Shimizu, A, Yamagata, A, Fukai, S, Iwamoto, A. | 登録日 | 2014-10-31 | 公開日 | 2015-05-06 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.297 Å) | 主引用文献 | Crystal structure of Nef134-8 epitope presented by HLA-A24 To Be Published
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6X61
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5J87
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5HU9
| Crystal structure of ABL1 in complex with CHMFL-074 | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]oxy}phenyl)-3-(trifluoromethyl)benzamide, CHLORIDE ION, ... | 著者 | Kong, L.L, Yun, C.H. | 登録日 | 2016-01-27 | 公開日 | 2016-07-13 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.529 Å) | 主引用文献 | Discovery and characterization of a novel potent type II native and mutant BCR-ABL inhibitor (CHMFL-074) for Chronic Myeloid Leukemia (CML) Oncotarget, 7, 2016
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5JYV
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4ZSE
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5IDZ
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8HB9
| Crystal Structure of Human IDH1 R132H Mutant in Complex with NADPH and Compound IHMT-IDH1-053 | 分子名称: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | 著者 | Guo, G, Wang, B, Liu, J, Liu, Q. | 登録日 | 2022-10-27 | 公開日 | 2023-05-24 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Structure-based discovery of IHMT-IDH1-053 as a potent irreversible IDH1 mutant selective inhibitor. Eur.J.Med.Chem., 256, 2023
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3Q0T
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7N82
| NMR Solution structure of Se0862 | 分子名称: | Biofilm-related protein | 著者 | Zhang, N, LiWang, A.L. | 登録日 | 2021-06-11 | 公開日 | 2021-07-14 | 最終更新日 | 2024-05-15 | 実験手法 | SOLUTION NMR | 主引用文献 | Assessment of prediction methods for protein structures determined by NMR in CASP14: Impact of AlphaFold2. Proteins, 89, 2021
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5YQX
| Crystal Structure Analysis of the BRD4 | 分子名称: | (2R)-2-(cyclopropylmethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-4H-1,4-benzoxazin-3-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ... | 著者 | Xue, X, Zhang, Y, Wang, C, Song, M. | 登録日 | 2017-11-08 | 公開日 | 2018-11-28 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Benzoxazinone-containing 3,5-dimethylisoxazole derivatives as BET bromodomain inhibitors for treatment of castration-resistant prostate cancer. Eur.J.Med.Chem., 152, 2018
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6E37
| O-GlcNAc Transferase in complex with covalent inhibitor | 分子名称: | (2S,3R,4R,5S,6R)-3-[(2E)-but-2-enoylamino]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name), O-GlcNAc transferase subunit p110, TYR-PRO-GLY-GLY-SER-THR-PRO-VAL-SER-SER-ALA-ASN | 著者 | Li, H, Jiang, J. | 登録日 | 2018-07-13 | 公開日 | 2019-11-06 | 最終更新日 | 2020-01-01 | 実験手法 | X-RAY DIFFRACTION (2.531 Å) | 主引用文献 | Targeted covalent inhibition of O-GlcNAc transferase in cells. Chem.Commun.(Camb.), 55, 2019
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7S65
| Compressed conformation of nighttime state KaiC | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Circadian clock protein kinase KaiC, ... | 著者 | Sandate, C.R, Swan, J.A, Partch, C.L, Lander, G.C. | 登録日 | 2021-09-13 | 公開日 | 2021-09-22 | 最終更新日 | 2024-06-05 | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | 主引用文献 | Coupling of distant ATPase domains in the circadian clock protein KaiC. Nat.Struct.Mol.Biol., 29, 2022
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7S67
| Extended conformation of daytime state KaiC | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Circadian clock protein kinase KaiC, ... | 著者 | Sandate, C.R, Swan, J.A, Partch, C.L, Lander, G.C. | 登録日 | 2021-09-13 | 公開日 | 2021-09-22 | 最終更新日 | 2024-06-05 | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | 主引用文献 | Coupling of distant ATPase domains in the circadian clock protein KaiC. Nat.Struct.Mol.Biol., 29, 2022
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7S66
| Extended conformation of nighttime state KaiC | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Circadian clock protein kinase KaiC, MAGNESIUM ION | 著者 | Sandate, C.R, Swan, J.A, Partch, C.L, Lander, G.C. | 登録日 | 2021-09-13 | 公開日 | 2021-09-22 | 最終更新日 | 2024-06-05 | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | 主引用文献 | Coupling of distant ATPase domains in the circadian clock protein KaiC. Nat.Struct.Mol.Biol., 29, 2022
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6VRV
| Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model | 分子名称: | 4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide, GLYCEROL, Serine/threonine-protein kinase pim-1 | 著者 | Barberis, C.E, Batchelor, J.D, Liu, J. | 登録日 | 2020-02-10 | 公開日 | 2020-11-04 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | 主引用文献 | Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model. Bioorg.Med.Chem.Lett., 30, 2020
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6VRU
| PIM-inhibitor complex 1 | 分子名称: | 3,4-dichloro-2-cyclopropyl-1-[(piperidin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide, ACETATE ION, IMIDAZOLE, ... | 著者 | Barberis, C.E, Batchelor, J.D, Mechin, I, Liu, J. | 登録日 | 2020-02-10 | 公開日 | 2020-11-04 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | 主引用文献 | Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model. Bioorg.Med.Chem.Lett., 30, 2020
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3SX4
| Crystal structure of human dpp-iv in complex with sa-(+)-3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)- 2-methyl-5h-pyrrolo[3,4-b]pyridin-7(6h)-one | 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, 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one, ... | 著者 | Klei, H.E. | 登録日 | 2011-07-14 | 公開日 | 2011-10-26 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | 7-Oxopyrrolopyridine-derived DPP4 inhibitors-mitigation of CYP and hERG liabilities via introduction of polar functionalities in the active site. Bioorg.Med.Chem.Lett., 21, 2011
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6BF8
| Cryo-EM structure of human insulin degrading enzyme in complex with insulin | 分子名称: | Insulin-degrading enzyme | 著者 | Liang, W.G, Zhang, Z, Bailey, L.J, Kossiakoff, A.A, Tan, Y.Z, Wei, H, Carragher, B, Potter, S.C, Tang, W.J. | 登録日 | 2017-10-26 | 公開日 | 2018-04-04 | 最終更新日 | 2024-03-13 | 実験手法 | ELECTRON MICROSCOPY (4.2 Å) | 主引用文献 | Ensemble cryoEM elucidates the mechanism of insulin capture and degradation by human insulin degrading enzyme. Elife, 7, 2018
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6B3Q
| Cryo-EM structure of human insulin degrading enzyme in complex with insulin | 分子名称: | Insulin, Insulin-degrading enzyme | 著者 | Liang, W.G, Zhang, Z, Bailey, L.J, Kossiakoff, A.A, Tan, Y.Z, Wei, H, Carragher, B, Potter, S.C, Tang, W.J. | 登録日 | 2017-09-22 | 公開日 | 2017-11-22 | 最終更新日 | 2021-04-28 | 実験手法 | ELECTRON MICROSCOPY (3.7 Å) | 主引用文献 | Ensemble cryoEM elucidates the mechanism of insulin capture and degradation by human insulin degrading enzyme. Elife, 7, 2018
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6BF6
| Cryo-EM structure of human insulin degrading enzyme | 分子名称: | Insulin-degrading enzyme | 著者 | Liang, W.G, Zhang, Z, Bailey, L.J, Kossiakoff, A.A, Tan, Y.Z, Wei, H, Carragher, B, Potter, S.C, Tang, W.J. | 登録日 | 2017-10-26 | 公開日 | 2018-02-07 | 最終更新日 | 2024-03-13 | 実験手法 | ELECTRON MICROSCOPY (6.5 Å) | 主引用文献 | Ensemble cryoEM elucidates the mechanism of insulin capture and degradation by human insulin degrading enzyme. Elife, 7, 2018
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