7B1O
| Crystal structure of the indoleamine 2,3-dioxygenase 1 (IDO1) in complex with compound 22 | 分子名称: | 4-chloranyl-N-[(1R)-1-[(1S,5R)-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide, Indoleamine 2,3-dioxygenase 1 | 著者 | Lammens, A, Krapp, S, Lewis, R.T, Hamilton, M.M. | 登録日 | 2020-11-25 | 公開日 | 2021-09-29 | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | 主引用文献 | Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme. J.Med.Chem., 64, 2021
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6PMJ
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5HXH
| Structural mechanisms of extracellular ion exchange and induced binding-site occlusion in the sodium-calcium exchanger NCX_Mj soaked with zero Na+ and Ca2+ | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CALCIUM ION, PENTADECANE, ... | 著者 | Liao, J, Jiang, Y.X, Faraldo-Gomez, J.D. | 登録日 | 2016-01-30 | 公開日 | 2016-05-11 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.804 Å) | 主引用文献 | Mechanism of extracellular ion exchange and binding-site occlusion in a sodium/calcium exchanger Nat.Struct.Mol.Biol., 23, 2016
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5HYA
| Structural mechanisms of extracellular ion exchange and induced binding-site occlusion in the sodium-calcium exchangerNCX_Mj soaked with 150 mM Na+ and nominal Ca2+ | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, ACETATE ION, CALCIUM ION, ... | 著者 | Liao, J, Jiang, Y.X, Faraldo-Gomez, J.D. | 登録日 | 2016-02-01 | 公開日 | 2016-05-11 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.897 Å) | 主引用文献 | Mechanism of extracellular ion exchange and binding-site occlusion in a sodium/calcium exchanger Nat.Struct.Mol.Biol., 23, 2016
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5HWX
| Structural mechanisms of extracellular ion exchange and induced binding-site occlusion in the sodium-calcium exchanger NCX_Mj soaked with 2.5 mM Na+ and zero Ca2+ | 分子名称: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, PENTADECANE, ... | 著者 | Liao, J, Jiang, Y.X, Faraldo-Gomez, J.D. | 登録日 | 2016-01-29 | 公開日 | 2016-05-11 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Mechanism of extracellular ion exchange and binding-site occlusion in a sodium/calcium exchanger Nat.Struct.Mol.Biol., 23, 2016
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5HXC
| Structural mechanisms of extracellular ion exchange and induced binding-site occlusion in the sodium-calcium exchanger NCX_Mj soaked with 20 mM Na+ and zero Ca2+ | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, CALCIUM ION, ... | 著者 | Liao, J, Jiang, Y.X, Faraldo-Gomez, J.D. | 登録日 | 2016-01-30 | 公開日 | 2016-05-11 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.101 Å) | 主引用文献 | Mechanism of extracellular ion exchange and binding-site occlusion in a sodium/calcium exchanger Nat.Struct.Mol.Biol., 23, 2016
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5HXE
| Structural mechanisms of extracellular ion exchange and induced binding-site occlusion in the sodium-calcium exchanger NCX_Mj soaked with 100 mM Na+ and zero Ca2+ | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHLORIDE ION, PENTADECANE, ... | 著者 | Liao, J, Jiang, Y.X, Faraldo-Gomez, J.D. | 登録日 | 2016-01-30 | 公開日 | 2016-05-11 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.288 Å) | 主引用文献 | Mechanism of extracellular ion exchange and binding-site occlusion in a sodium/calcium exchanger Nat.Struct.Mol.Biol., 23, 2016
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5HXS
| Structural mechanisms of extracellular ion exchange and induced binding-site occlusion in the sodium-calcium exchanger NCX_Mj soaked with 2.5 mM Na+ and 10mM Sr2+ | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL, PENTADECANE, ... | 著者 | Liao, J, Jiang, Y.X, Faraldo-Gomez, J.D. | 登録日 | 2016-01-31 | 公開日 | 2016-05-11 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.789 Å) | 主引用文献 | Mechanism of extracellular ion exchange and binding-site occlusion in a sodium/calcium exchanger Nat.Struct.Mol.Biol., 23, 2016
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5HXR
| Structural mechanisms of extracellular ion exchange and induced binding-site occlusion in the sodium-calcium exchanger NCX_Mj soaked with 2.5 mM Na+ and 10mM Ca2+ | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CALCIUM ION, PENTADECANE, ... | 著者 | Liao, J, Jiang, Y.X, Faraldo-Gomez, J.D. | 登録日 | 2016-01-31 | 公開日 | 2016-05-11 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.463 Å) | 主引用文献 | Mechanism of extracellular ion exchange and binding-site occlusion in a sodium/calcium exchanger Nat.Struct.Mol.Biol., 23, 2016
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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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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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5JDF
| Structural mechanisms of extracellular ion exchange and induced binding-site occlusion in the sodium-calcium exchanger NCX_Mj soaked with 2.5 mM Na+ and 1mM Ca2+ | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CALCIUM ION, PENTADECANE, ... | 著者 | Liao, J, Jiang, Y.X, Faraldo-Gomez, J.D. | 登録日 | 2016-04-16 | 公開日 | 2016-05-11 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Mechanism of extracellular ion exchange and binding-site occlusion in a sodium/calcium exchanger. Nat.Struct.Mol.Biol., 23, 2016
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5JDQ
| Structural mechanisms of extracellular ion exchange and induced binding-site occlusion in the sodium-calcium exchanger NCX_Mj soaked with 100 mM Na+ and 10mM Sr2+ | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CHLORIDE ION, PENTADECANE, ... | 著者 | Liao, J, Jiang, Y.X, Faraldo-Gomez, J.D. | 登録日 | 2016-04-17 | 公開日 | 2016-05-11 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Mechanism of extracellular ion exchange and binding-site occlusion in a sodium/calcium exchanger. Nat.Struct.Mol.Biol., 23, 2016
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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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3SKE
| I. Novel HCV NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles | 分子名称: | 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid, HCV NS5B RNA_DEPENDENT RNA POLYMERASE, PHOSPHATE ION | 著者 | Lesburg, C.A, Anilkumar, G.N. | 登録日 | 2011-06-22 | 公開日 | 2011-08-31 | 最終更新日 | 2012-09-26 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | I. Novel HCV NS5B polymerase inhibitors: discovery of indole 2-carboxylic acids with C3-heterocycles. Bioorg.Med.Chem.Lett., 21, 2011
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8CZJ
| A bacteria Zrt/Irt-like protein in the apo state | 分子名称: | Putative membrane protein, SULFATE ION, [(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate | 著者 | Zhang, Y, Hu, J. | 登録日 | 2022-05-24 | 公開日 | 2023-02-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.751 Å) | 主引用文献 | Structural insights into the elevator-type transport mechanism of a bacterial ZIP metal transporter. Nat Commun, 14, 2023
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5KU3
| BRD4 bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone) | 分子名称: | 1,2-ETHANEDIOL, 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone, Bromodomain-containing protein 4, ... | 著者 | Murray, J.M, Huang, W. | 登録日 | 2016-07-12 | 公開日 | 2016-11-02 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | 主引用文献 | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300. J. Med. Chem., 59, 2016
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5KTU
| Crystal structure of the bromodomain of human CREBBP bound to pyrazolopiperidine scaffold | 分子名称: | 1-(3-phenylazanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone, CREB-binding protein, DIMETHYL SULFOXIDE | 著者 | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | 登録日 | 2016-07-12 | 公開日 | 2016-11-02 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300. J. Med. Chem., 59, 2016
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5KTX
| CREBBP bromodomain in complex with Cpd59 ((S)-1-(3-((2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(tetrahydrofuran-3-yl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone) | 分子名称: | 1,2-ETHANEDIOL, 1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone, CREB-binding protein, ... | 著者 | Murray, J.M, Noland, C. | 登録日 | 2016-07-12 | 公開日 | 2016-11-02 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | 主引用文献 | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300. J. Med. Chem., 59, 2016
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5KTW
| CREBBP bromodomain in complex with Cpd 44 (3-((5-acetyl-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)amino)-N-isopropylbenzamide) | 分子名称: | 1,2-ETHANEDIOL, 3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-benzamide, CREB-binding protein | 著者 | Murray, J.M, Boenig, G. | 登録日 | 2016-07-12 | 公開日 | 2016-11-02 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.087 Å) | 主引用文献 | Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300. J. Med. Chem., 59, 2016
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5HWY
| Structural mechanisms of extracellular ion exchange and induced binding-site occlusion in the sodium-calcium exchanger NCX_Mj soaked with 10 mM Na+ and zero Ca2+ | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, ACETATE ION, PENTADECANE, ... | 著者 | Liao, J, Jiang, Y.X, Faraldo-Gomez, J.D. | 登録日 | 2016-01-29 | 公開日 | 2016-05-18 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.098 Å) | 主引用文献 | Mechanism of extracellular ion exchange and binding-site occlusion in a sodium/calcium exchanger Nat.Struct.Mol.Biol., 23, 2016
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3PJZ
| Crystal Structure of the Potassium Transporter TrkH from Vibrio parahaemolyticus | 分子名称: | POTASSIUM ION, Potassium uptake protein TrkH | 著者 | Cao, Y, Jin, X, Huang, H, Levin, E.J, Zhou, M, New York Consortium on Membrane Protein Structure (NYCOMPS) | 登録日 | 2010-11-10 | 公開日 | 2011-01-19 | 最終更新日 | 2017-11-08 | 実験手法 | X-RAY DIFFRACTION (3.506 Å) | 主引用文献 | Crystal structure of a potassium ion transporter, TrkH. Nature, 471, 2011
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7R75
| Structure of human SHP2 in complex with compound 16 | 分子名称: | 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, Tyrosine-protein phosphatase non-receptor type 11 | 著者 | Leonard, P.G, Cross, J. | 登録日 | 2021-06-24 | 公開日 | 2021-10-27 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.83 Å) | 主引用文献 | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor. J.Med.Chem., 64, 2021
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7R7D
| Structure of human SHP2 in complex with compound 22 | 分子名称: | 4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine, TETRAETHYLENE GLYCOL, Tyrosine-protein phosphatase non-receptor type 11 | 著者 | Leonard, P.G, Cross, J. | 登録日 | 2021-06-24 | 公開日 | 2021-10-27 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor. J.Med.Chem., 64, 2021
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7R7L
| Structure of human SHP2 in complex with compound 30 | 分子名称: | 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one, Tyrosine-protein phosphatase non-receptor type 11 | 著者 | Leonard, P.G, Cross, J. | 登録日 | 2021-06-24 | 公開日 | 2021-10-27 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor. J.Med.Chem., 64, 2021
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