6M07
 
 | | Crystal structure of Lp-PLA2 in complex with a novel covalent inhibitor | | 分子名称: | (2S)-2-[(E)-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)-2-[2,2,2-tris(fluoranyl)ethoxy]phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid, Platelet-activating factor acetylhydrolase | | 著者 | Hu, H.C, Xu, Y.C. | | 登録日 | 2020-02-20 | | 公開日 | 2020-12-30 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | | 主引用文献 | Identification of Highly Selective Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Inhibitors by a Covalent Fragment-Based Approach.
J.Med.Chem., 63, 2020
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6SR3
 | | X-ray pump X-ray probe on lysozyme.Gd nanocrystals: 62 fs time delay | | 分子名称: | 10-((2R)-2-HYDROXYPROPYL)-1,4,7,10-TETRAAZACYCLODODECANE 1,4,7-TRIACETIC ACID, CHLORIDE ION, GADOLINIUM ATOM, ... | | 著者 | Kloos, M, Gorel, A, Nass, K. | | 登録日 | 2019-09-04 | | 公開日 | 2020-04-22 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structural dynamics in proteins induced by and probed with X-ray free-electron laser pulses.
Nat Commun, 11, 2020
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4YVN
 | | Crystal structure of CotA laccase complexed with ABTS at a novel binding site | | 分子名称: | 1,2-ETHANEDIOL, 3-ETHYL-2-[(2Z)-2-(3-ETHYL-6-SULFO-1,3-BENZOTHIAZOL-2(3H)-YLIDENE)HYDRAZINO]-6-SULFO-3H-1,3-BENZOTHIAZOL-1-IUM, COPPER (II) ION, ... | | 著者 | Liu, Z.C, Xie, T, Wang, G.G. | | 登録日 | 2015-03-20 | | 公開日 | 2016-03-30 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Crystal structure of CotA laccase complexed with 2,2-azinobis-(3-ethylbenzothiazoline-6-sulfonate) at a novel binding site
Acta Crystallogr.,Sect.F, 72, 2016
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7UGI
 | | Bromodomain of EP300 liganded with BMS-536924 | | 分子名称: | (3M)-4-{[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}-3-[4-methyl-6-(morpholin-4-yl)-1H-benzimidazol-2-yl]pyridin-2(1H)-one, 1,2-ETHANEDIOL, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ... | | 著者 | Schonbrunn, E, Bikowitz, M. | | 登録日 | 2022-03-24 | | 公開日 | 2023-04-12 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural basis of CBP and EP300 interaction with kinase inhibitors
To Be Published
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9HC0
 | | Dark structure of the human metabotropic glutamate receptor 5 transmembrane domain bound to photoswitchable ligand alloswitch-1 | | 分子名称: | 2-chloranyl-~{N}-[2-methoxy-4-[(~{E})-pyridin-2-yldiazenyl]phenyl]benzamide, Metabotropic glutamate receptor 5,Endolysin, OLEIC ACID | | 著者 | Kondo, Y, Hatton, C, Cheng, R, Trabuco, M, Glover, H, Bertrand, Q, Stierli, F, Seidel, H.P, Mason, T, Sarma, S, Tellkamp, F, Kepa, M, Dworkowski, F, Mehrabi, P, Hennig, M, Standfuss, J. | | 登録日 | 2024-11-08 | | 公開日 | 2025-06-25 | | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | | 主引用文献 | Apo-state structure of the metabotropic glutamate receptor 5 transmembrane domain obtained using a photoswitchable ligand.
Protein Sci., 34, 2025
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9HC3
 | | Apo-state structure of the human metabotropic glutamate receptor 5 transmembrane domain freeze-trapped after light activation of photoswitchable ligand alloswitch-1 | | 分子名称: | Metabotropic glutamate receptor 5,Endolysin, OLEIC ACID | | 著者 | Kondo, Y, Hatton, C, Cheng, R, Trabuco, M, Glover, H, Bertrand, Q, Stierli, F, Seidel, H.P, Mason, T, Sarma, S, Tellkamp, F, Kepa, M, Dworkowski, F, Mehrabi, P, Hennig, M, Standfuss, J. | | 登録日 | 2024-11-08 | | 公開日 | 2025-06-25 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Apo-state structure of the metabotropic glutamate receptor 5 transmembrane domain obtained using a photoswitchable ligand.
Protein Sci., 34, 2025
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6RTX
 | | Crystal structure of the Patched-1 (PTCH1) ectodomain 1 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Protein patched homolog 1 | | 著者 | Rudolf, A.F, Kowatsch, C, El Omari, K, Malinauskas, T, Kinnebrew, M, Ansell, T.B, Bishop, B, Pardon, E, Schwab, R.A, Qian, M, Duman, R, Covey, D.F, Steyaert, J, Wagner, A, Sansom, M.S.P, Rohatgi, R, Siebold, C. | | 登録日 | 2019-05-27 | | 公開日 | 2019-10-02 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | The morphogen Sonic hedgehog inhibits its receptor Patched by a pincer grasp mechanism.
Nat.Chem.Biol., 15, 2019
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7ZXS
 | | Crystal structure of DPP9 in complex with a 4-oxo-b-lactam based inhibitor, A295 | | 分子名称: | 1,2-ETHANEDIOL, 2-ethyl-2-methanoyl-~{N}-[3-[[4-(quinolin-8-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Ross, B, Huber, R. | | 登録日 | 2022-05-22 | | 公開日 | 2022-09-28 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | Chemoproteomics-Enabled Identification of 4-Oxo-beta-Lactams as Inhibitors of Dipeptidyl Peptidases 8 and 9.
Angew.Chem.Int.Ed.Engl., 61, 2022
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5G3J
 | | Discovery of New Selective Glucocorticoid Receptor Agonist Leads | | 分子名称: | 1,2-ETHANEDIOL, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, 5-[[(1S,2R,4R)-4-ethyl-6,7-bis(fluoranyl)-2,5-bis(oxidanyl)-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one, ... | | 著者 | Berger, M, Edman, K, Wissler, L, Neuhaus, R, Rehwinkel, H, Schacke, H, Jaroch, S. | | 登録日 | 2016-04-27 | | 公開日 | 2017-02-15 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Discovery of New Selective Glucocorticoid Receptor Agonist Leads.
Bioorg.Med.Chem.Lett., 27, 2017
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9HGC
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6RWC
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3O6K
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5G22
 | | Plasmodium vivax N-myristoyltransferase in complex with a quinoline inhibitor (compound 26) | | 分子名称: | 2-oxopentadecyl-CoA, CHLORIDE ION, ETHYL 4-[(2-CYANOETHYL)SULFANYL]-6-{[6-(PIPERAZIN-1-YL), ... | | 著者 | Goncalves, V, Brannigan, J.A, Laporte, A, Bell, A.S, Roberts, S.M, Wilkinson, A.J, Leatherbarrow, R.J, Tate, E.W. | | 登録日 | 2016-04-06 | | 公開日 | 2017-02-15 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | | 主引用文献 | Structure-guided optimization of quinoline inhibitors of Plasmodium N-myristoyltransferase.
Medchemcomm, 8, 2017
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9GOC
 | | Crystal structure of DPP9 Ser730Ala in complex with sulphostin. | | 分子名称: | 1,2-ETHANEDIOL, 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Sewald, L, Tabak, W.W.A, Fehr, L, Zolg, S, Najdzion, M, Verhoef, C.J.A, Podlesainski, D, Geiss-Friedlander, R, Lammens, A, Kaschani, F, Hellerschmied, D, Huber, R, Kaiser, M. | | 登録日 | 2024-09-05 | | 公開日 | 2025-07-16 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Sulphostin-inspired N-phosphonopiperidones as selective covalent DPP8 and DPP9 inhibitors.
Nat Commun, 16, 2025
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5JDN
 | | Structural mechanisms of extracellular ion exchange and induced binding-site occlusion in the sodium-calcium exchanger NCX_Mj soaked with 10 mM Na+ and 10mM Sr2+ | | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, PENTADECANE, PENTAETHYLENE GLYCOL, ... | | 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 (2.3 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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3NOE
 | | Crystal Structure of Dihydrodipicolinate synthase from Pseudomonas aeruginosa | | 分子名称: | Dihydrodipicolinate synthase, S-1,2-PROPANEDIOL | | 著者 | Kaur, N, Kumar, S, Singh, N, Gautam, A, Sharma, R, Sharma, S, Tewari, R, Singh, T.P. | | 登録日 | 2010-06-25 | | 公開日 | 2010-07-28 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | | 主引用文献 | Crystal Structure of Dihydrodipicolinate synthase from Pseudomonas aeruginosa
To be Published
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5JDM
 | | 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 0.1mM Sr2+ | | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3,6,9,12,15-PENTAOXAHEPTADECANE, 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 (2.558 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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9H6V
 | | Lotus japonicus CERK6 extracellular domain in complex with two nanobodies | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Gysel, K, Alsarraf, H.M.A.B, Hansen, S.B, Andersen, K.R. | | 登録日 | 2024-10-25 | | 公開日 | 2025-07-16 | | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | | 主引用文献 | Structural basis for size-selective perception of chitin in plants
To Be Published
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4ME8
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6C1B
 | | FGFR1 kinase complex with inhibitor SN37118 | | 分子名称: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1 | | 著者 | Yosaatmadja, Y, Smaill, J.B, Squire, C.J. | | 登録日 | 2018-01-04 | | 公開日 | 2019-01-16 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Understanding the structural requirements for covalent inhibition of FGFR1-3
To Be Published
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4YTX
 | | Crystal structure of Ups1-Mdm35 complex with PA | | 分子名称: | 1,2-DILAUROYL-SN-GLYCERO-3-PHOSPHATE, Mitochondrial distribution and morphology protein 35, Protein UPS1, ... | | 著者 | Watanabe, Y, Tamura, Y, Kawano, S, Endo, T. | | 登録日 | 2015-03-18 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Structural and mechanistic insights into phospholipid transfer by Ups1-Mdm35 in mitochondria.
Nat Commun, 6, 2015
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6FEQ
 | | Structure of inhibitor-bound ABCG2 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5D3(Fab) heavy chain variable domain, 5D3(Fab) light chain variable domain, ... | | 著者 | Jackson, S.M, Manolaridis, I, Kowal, J, Zechner, M, Altmann, K.H, Locher, K.P. | | 登録日 | 2018-01-03 | | 公開日 | 2018-04-11 | | 最終更新日 | 2025-07-09 | | 実験手法 | ELECTRON MICROSCOPY (3.6 Å) | | 主引用文献 | Structural basis of small-molecule inhibition of human multidrug transporter ABCG2.
Nat. Struct. Mol. Biol., 25, 2018
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6M06
 | | Crystal structure of Lp-PLA2 in complex with a novel covalent inhibitor | | 分子名称: | (2S)-2-[(Z)-1,3-bis(oxidanyl)-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid, Platelet-activating factor acetylhydrolase | | 著者 | Hu, H.C, Xu, Y.C. | | 登録日 | 2020-02-20 | | 公開日 | 2020-12-30 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Identification of Highly Selective Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Inhibitors by a Covalent Fragment-Based Approach.
J.Med.Chem., 63, 2020
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7AH3
 | | Kinase domain of cSrc in complex with a pyrazolopyrimidine | | 分子名称: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Dello Iacono, L, Kleinboelting, S, Fallacara, A.L, Rauh, D. | | 登録日 | 2020-09-24 | | 公開日 | 2021-10-06 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Insights into the binding of pyrazolopyrimidines to Src kinase
To Be Published
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4CYV
 | | Structure of the A_mallard_Sweden_51_2002 H10 Avian Haemmaglutinin | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Vachieri, S.G, Xiong, X, Collins, P.J, Walker, P.A, Martin, S.R, Haire, L.F, McCauley, J.W, Gamblin, S.J, Skehel, J.J. | | 登録日 | 2014-04-15 | | 公開日 | 2014-06-11 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Receptor Binding by H10 Influenza Viruses.
Nature, 511, 2014
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