8D63
 
 | | ELIC apo in POPC nanodisc | | 分子名称: | 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, Erwinia ligand-gated ion channel | | 著者 | Petroff II, J.T, Deng, Z, Rau, M.J, Fitzpatrick, J.A.J, Yuan, P, Cheng, W.W.L. | | 登録日 | 2022-06-06 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-06-12 | | 実験手法 | ELECTRON MICROSCOPY (3.14 Å) | | 主引用文献 | Open-channel structure of a pentameric ligand-gated ion channel reveals a mechanism of leaflet-specific phospholipid modulation.
Nat Commun, 13, 2022
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4MQQ
 | | Mycobaterium tuberculosis transaminase BioA complexed with benzo[d]thiazole-2-carbohydrazide | | 分子名称: | (4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate, 1,2-ETHANEDIOL, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, ... | | 著者 | Finzel, B.C, Dai, R. | | 登録日 | 2013-09-16 | | 公開日 | 2014-03-05 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Inhibition of Mycobacterium tuberculosis Transaminase BioA by Aryl Hydrazines and Hydrazides.
Chembiochem, 15, 2014
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8Q7C
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6XPF
 | | Cryo-EM structure of human ZnT8 WT, in the absence of zinc, determined in heterogeneous conformations- one subunit in an inward-facing and the other in an outward-facing conformation | | 分子名称: | ZINC ION, Zinc transporter 8 | | 著者 | Bai, X.C, Xue, J, Jiang, Y.X. | | 登録日 | 2020-07-08 | | 公開日 | 2020-08-05 | | 最終更新日 | 2024-03-06 | | 実験手法 | ELECTRON MICROSCOPY (5.9 Å) | | 主引用文献 | Cryo-EM structures of human ZnT8 in both outward- and inward-facing conformations.
Elife, 9, 2020
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1YKR
 | | Crystal structure of cdk2 with an aminoimidazo pyridine inhibitor | | 分子名称: | 4-{[6-(2,6-DICHLOROBENZOYL)IMIDAZO[1,2-A]PYRIDIN-2-YL]AMINO}BENZENESULFONAMIDE, Cell division protein kinase 2 | | 著者 | Hamdouchi, C, Zhong, B, Mendoza, J, Jaramillo, C, Zhang, F, Brooks, H.B. | | 登録日 | 2005-01-18 | | 公開日 | 2006-01-24 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure-based design of a new class of highly selective aminoimidazo[1,2-a]pyridine-based inhibitors of cyclin dependent kinases
Bioorg.Med.Chem.Lett., 15, 2005
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4M3F
 | | Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches | | 分子名称: | HTH-type transcriptional regulator EthR, N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide | | 著者 | Villemagne, B, Flipo, M, Blondiaux, N, Crauste, C, Malaquin, S, Leroux, F, Piveteau, C, Villeret, V, Brodin, P, Villoutreix, B, Sperandio, O, Wohlkonig, A, Wintjens, R, Deprez, B, Baulard, A, Willand, N. | | 登録日 | 2013-08-06 | | 公開日 | 2014-06-25 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Ligand Efficiency Driven Design of New Inhibitors of Mycobacterium tuberculosis Transcriptional Repressor EthR Using Fragment Growing, Merging, and Linking Approaches.
J.Med.Chem., 57, 2014
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8WY7
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 22 | | 分子名称: | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide, Bromodomain-containing protein 4 | | 著者 | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | | 登録日 | 2023-10-30 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.83 Å) | | 主引用文献 | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia.
J.Med.Chem., 67, 2024
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6BCQ
 | | cryo-EM structure of TRPM4 in ATP bound state with long coiled coil at 3.3 angstrom resolution | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Transient receptor potential cation channel subfamily M member 4 | | 著者 | Guo, J, She, J, Chen, Q, Bai, X, Jiang, Y. | | 登録日 | 2017-10-20 | | 公開日 | 2017-12-13 | | 最終更新日 | 2019-11-20 | | 実験手法 | ELECTRON MICROSCOPY (3.25 Å) | | 主引用文献 | Structures of the calcium-activated, non-selective cation channel TRPM4.
Nature, 552, 2017
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4XTA
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6XPE
 | | Cryo-EM structure of human ZnT8 WT, in the presence of zinc, determined in outward-facing conformation | | 分子名称: | ZINC ION, Zinc transporter 8 | | 著者 | Bai, X.C, Xue, J, Jiang, Y.X. | | 登録日 | 2020-07-08 | | 公開日 | 2020-08-05 | | 最終更新日 | 2024-03-06 | | 実験手法 | ELECTRON MICROSCOPY (4.1 Å) | | 主引用文献 | Cryo-EM structures of human ZnT8 in both outward- and inward-facing conformations.
Elife, 9, 2020
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2MZV
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1W6F
 | | Arylamine N-acetyltransferase from Mycobacterium smegmatis with the anti-tubercular drug isoniazid bound in the active site. | | 分子名称: | 4-(DIAZENYLCARBONYL)PYRIDINE, ARYLAMINE N-ACETYLTRANSFERASE | | 著者 | Sandy, J, Holton, S, Fullham, E, Sim, E, Noble, M.E.M. | | 登録日 | 2004-08-17 | | 公開日 | 2005-02-23 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Binding of the Anti-Tubercular Drug Isoniazid to the Arylamine N-Acetyltransferase Protein from Mycobacterium Smegmatis
Protein Sci., 14, 2005
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8I2Z
 | | Cryo-EM structure of the zeaxanthin-bound kin4B8 | | 分子名称: | RETINAL, Xanthorhodopsin, Zeaxanthin | | 著者 | Murakoshi, S, Chazan, A, Shihoya, W, Beja, O, Nureki, O. | | 登録日 | 2023-01-15 | | 公開日 | 2023-03-29 | | 最終更新日 | 2023-04-19 | | 実験手法 | ELECTRON MICROSCOPY (2 Å) | | 主引用文献 | Phototrophy by antenna-containing rhodopsin pumps in aquatic environments.
Nature, 615, 2023
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6XUE
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6YHI
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6YKO
 | | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11a | | 分子名称: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | | 著者 | Pang, L, Strelkov, S.V, Weeks, S.D. | | 登録日 | 2020-04-06 | | 公開日 | 2020-12-02 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors.
Eur.J.Med.Chem., 211, 2021
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6SK9
 | | Nek2 bound to purine compound 51 | | 分子名称: | 3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N}-[3-(dimethylamino)propyl]benzenesulfonamide, GLYCEROL, Serine/threonine-protein kinase Nek2 | | 著者 | Bayliss, R, Byrne, M.J, Mas-Droux, C. | | 登録日 | 2019-08-15 | | 公開日 | 2020-06-17 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Nek7 conformational flexibility and inhibitor binding probed through protein engineering of the R-spine.
Biochem.J., 477, 2020
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6SKD
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7PIE
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN068 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(2R)-morpholin-2-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | 登録日 | 2021-08-19 | | 公開日 | 2022-09-21 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.427 Å) | | 主引用文献 | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PIG
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN088 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-azanyl-2-chloranyl-3-[(Z)-piperidin-3-ylidenemethyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | 登録日 | 2021-08-19 | | 公開日 | 2022-09-21 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.553 Å) | | 主引用文献 | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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7PNL
 | | Complex between monomolecular human telomeric G-quadruplex and a sulfonamide derivative of the natural alkaloid Berberine | | 分子名称: | 4-[[1-[3-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2(10),3,8,13,15,17,19-octaen-16-yl)oxy]propyl]triazol-4-yl]methoxy]benzenesulfonamide, G-guadruplex DNA (23-mer), POTASSIUM ION | | 著者 | Bazzicalupi, C, Gratteri, P, Petreni, A, Nocentini, A. | | 登録日 | 2021-09-07 | | 公開日 | 2022-09-21 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | Complex between monomolecular human telomeric G-quadruplex and a sulfonamide derivative of the natural alkaloid Berberine
To Be Published
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7PID
 | | Protein kinase A catalytic subunit in complex with PKI5-24 and EN060 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-azanyl-5-[3-[(3R)-morpholin-3-yl]phenyl]benzenecarbonitrile, cAMP-dependent protein kinase catalytic subunit alpha, ... | | 著者 | Glinca, S, Mueller, J.M, Ruf, M, Merkl, S. | | 登録日 | 2021-08-19 | | 公開日 | 2022-09-21 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.496 Å) | | 主引用文献 | Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J.Med.Chem., 65, 2022
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2YKY
 | | Structural Determinants of the Beta-Selectivity of a Bacterial Aminotransferase | | 分子名称: | (3S)-3-amino-3-phenylpropanoic acid, 1,2-ETHANEDIOL, BENZENE, ... | | 著者 | Wybenga, G.G, Crismaru, C.G, Janssen, D.B, Dijkstra, B.W. | | 登録日 | 2011-05-30 | | 公開日 | 2012-05-30 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Structural Determinants of the Beta-Selectivity of a Bacterial Aminotransferase.
J.Biol.Chem., 287, 2012
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2O21
 | | Solution structure of the anti-apoptotic protein Bcl-2 in complex with an acyl-sulfonamide-based ligand | | 分子名称: | 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE, Apoptosis regulator Bcl-2 | | 著者 | Bruncko, M, Oost, T.K, Belli, B.A, Ding, H, Joseph, M.K, Kunzer, A, Martineau, D, McClellan, W.J, Mitten, M, Ng, S.C, Nimmer, P.M, Oltersdorf, T, Park, C.M, Petros, A.M, Shoemaker, A.R, Song, X, Wang, X, Wendt, M.D, Zhang, H, Fesik, S.W, Rosenberg, S.H, Elmore, S.W. | | 登録日 | 2006-11-29 | | 公開日 | 2007-02-27 | | 最終更新日 | 2023-12-27 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Studies Leading to Potent, Dual Inhibitors of Bcl-2 and Bcl-xL.
J.Med.Chem., 50, 2007
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8DBR
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