8Q13
 
 | | Endothiapepsin in complex with ligand (3R,5R)-5-(3-(2-amino-4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-168) | | 分子名称: | (3~{R},5~{R})-5-[3-[2-azanyl-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | | 著者 | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | 登録日 | 2023-07-29 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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6P0K
 | | Crystal structure of GDP-bound human RalA in a covalent complex with aryl sulfonyl fluoride compounds. | | 分子名称: | 4-[(6-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid, CALCIUM ION, CHLORIDE ION, ... | | 著者 | Bum-Erdene, K, Gonzalez-Gutierrez, G, Liu, D, Ghozayel, M.K, Xu, D, Meroueh, S.O. | | 登録日 | 2019-05-17 | | 公開日 | 2020-03-04 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Small-molecule covalent bond formation at tyrosine creates a binding site and inhibits activation of Ral GTPases.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6P0O
 | | Crystal structure of GDP-bound human RalA | | 分子名称: | CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, Ras-related protein Ral-A | | 著者 | Bum-Erdene, K, Gonzalez-Gutierrez, G, Liu, D, Ghozayel, M.K, Xu, D, Meroueh, S.O. | | 登録日 | 2019-05-17 | | 公開日 | 2020-03-04 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | Small-molecule covalent bond formation at tyrosine creates a binding site and inhibits activation of Ral GTPases.
Proc.Natl.Acad.Sci.USA, 117, 2020
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8Q11
 | | Endothiapepsin in complex with ligand (3R,5R)-5-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-126) | | 分子名称: | (3~{R},5~{R})-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | 登録日 | 2023-07-29 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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8Q0Z
 | | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-089) | | 分子名称: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | | 著者 | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | 登録日 | 2023-07-29 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (1.21 Å) | | 主引用文献 | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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6JLI
 | | Crystal structure of CTLD7 domain of human PLA2R | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Secretory phospholipase A2 receptor | | 著者 | Yu, B, Hu, Z, Kong, D, Cheng, C, He, Y. | | 登録日 | 2019-03-06 | | 公開日 | 2019-07-17 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.778 Å) | | 主引用文献 | Crystal structure of the CTLD7 domain of human M-type phospholipase A2 receptor.
J.Struct.Biol., 207, 2019
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7KH5
 | | Hen Egg White Lysozyme in complex with tetrabromoterephthalic acid | | 分子名称: | 2,3,5,6-tetrabromobenzene-1,4-dicarboxylic acid, Lysozyme C | | 著者 | Truong, J, Nguyen, S. | | 登録日 | 2020-10-20 | | 公開日 | 2021-04-28 | | 最終更新日 | 2021-05-19 | | 実験手法 | X-RAY DIFFRACTION (1.295 Å) | | 主引用文献 | Simplified heavy-atom derivatization of protein structures via co-crystallization with the MAD tetragon tetrabromoterephthalic acid.
Acta Crystallogr.,Sect.F, 77, 2021
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8Q12
 | | Endothiapepsin in complex with ligand (3R,5R)-5-(3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)pyrrolidin-3-ol (CBWS-SE-146.2) | | 分子名称: | (3~{R},5~{R})-5-[3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | | 著者 | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | 登録日 | 2023-07-29 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (1.17 Å) | | 主引用文献 | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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7KZI
 | | Intermediate state (QQQ) of near full-length DnaK alternatively fused with a substrate peptide | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, Chaperone protein DnaK fused with substrate peptide,Chaperone protein DnaK fused with substrate peptide, ... | | 著者 | Wang, W, Hendrickson, W.A. | | 登録日 | 2020-12-10 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.82 Å) | | 主引用文献 | Intermediates in allosteric equilibria of DnaK-ATP interactions with substrate peptides
Acta Crystallogr.,Sect.D, 77, 2021
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6P57
 | | Crystal Structure of the Beta Subunit of Luteinizing Hormone | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Lutropin subunit beta, alpha-D-mannopyranose, ... | | 著者 | McPherson, A. | | 登録日 | 2019-05-29 | | 公開日 | 2019-12-11 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (3.16 Å) | | 主引用文献 | The Crystal Structure of the Beta Subunit of Luteinizing Hormone and a Model for the Intact Hormone
Curr Res Struct Biol, 2019
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8Q0W
 | | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((allyl(methyl)amino)methyl)thiazol-4-yl)-5-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-086) | | 分子名称: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | 登録日 | 2023-07-29 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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8CPC
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7BMS
 | | HEWL in cesium chloride (1.5 M CsCl in crystallization condition and cryo protectant) | | 分子名称: | 1,2-ETHANEDIOL, CESIUM ION, CHLORIDE ION, ... | | 著者 | Koelmel, W, Kuper, J, Kisker, C. | | 登録日 | 2021-01-20 | | 公開日 | 2021-10-06 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Cesium based phasing of macromolecules: a general easy to use approach for solving the phase problem.
Sci Rep, 11, 2021
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8Q14
 | | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitro-4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-171) | | 分子名称: | (3~{R},5~{R})-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-[2-nitro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, DIMETHYL SULFOXIDE, ... | | 著者 | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | 登録日 | 2023-07-29 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | | 主引用文献 | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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6Z4H
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7KZU
 | | Quasi-intermediate state (Q) of a truncated Hsp70 DnaK fused with a substrate peptide | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Chaperone protein DnaK fused with substrate peptide,Chaperone protein DnaK fused with substrate peptide, GLYCEROL, ... | | 著者 | Wang, W, Hendrickson, W.A. | | 登録日 | 2020-12-10 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Intermediates in allosteric equilibria of DnaK-ATP interactions with substrate peptides
Acta Crystallogr.,Sect.D, 77, 2021
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6Z4L
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6Z50
 | | Crystal structure of CLK1 in complex with macrocycle ODS2003208 | | 分子名称: | 1,2-ETHANEDIOL, 11,15-dimethyl-6-(oxan-4-yloxy)-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one, Dual specificity protein kinase CLK1, ... | | 著者 | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2020-05-26 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Crystal structure of CLK1 in complex with macrocycle ODS2003208
To Be Published
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6NWV
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6ZHI
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7BMO
 | | HEWL in cesium chloride (0.25 M CsCl in protein buffer) | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, Hen egg white lysozyme, ... | | 著者 | Koelmel, W, Kuper, J, Kisker, C. | | 登録日 | 2021-01-20 | | 公開日 | 2021-10-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Cesium based phasing of macromolecules: a general easy to use approach for solving the phase problem.
Sci Rep, 11, 2021
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6P0N
 | | Crystal structure of GDP-bound human RalA in a covalent complex with aryl sulfonyl fluoride compounds. | | 分子名称: | 4-[(6-fluoropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid, CALCIUM ION, CHLORIDE ION, ... | | 著者 | Bum-Erdene, K, Gonzalez-Gutierrez, G, Liu, D, Ghozayel, M.K, Xu, D, Meroueh, S.O. | | 登録日 | 2019-05-17 | | 公開日 | 2020-03-04 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Small-molecule covalent bond formation at tyrosine creates a binding site and inhibits activation of Ral GTPases.
Proc.Natl.Acad.Sci.USA, 117, 2020
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8Q4B
 | | Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-163.1) | | 分子名称: | (3~{R},5~{R})-3-[2-[[ethynyl(methyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, ... | | 著者 | Mueller, J.M, Eckelt, S, Klebe, G, Glinca, S. | | 登録日 | 2023-08-05 | | 公開日 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | | 主引用文献 | Crystal structures of Endothiapepsin with ligands derived from merged fragment hits
To Be Published
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6P0Z
 | | Crystal structure of N-acetylated KRAS (2-169) bound to GDP and Mg | | 分子名称: | ACETYL GROUP, DI(HYDROXYETHYL)ETHER, GTPase KRas, ... | | 著者 | Dharmaiah, S, Tran, T.H, Yan, W, Simanshu, D.K. | | 登録日 | 2019-05-17 | | 公開日 | 2019-07-31 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.011 Å) | | 主引用文献 | Structures of N-terminally processed KRAS provide insight into the role of N-acetylation.
Sci Rep, 9, 2019
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7BMP
 | | HEWL in cesium chloride (0.25 M CsCl in protein buffer and cryo protectant). | | 分子名称: | 1,2-ETHANEDIOL, CESIUM ION, CHLORIDE ION, ... | | 著者 | Koelmel, W, Kuper, J, Kisker, C. | | 登録日 | 2021-01-20 | | 公開日 | 2021-10-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Cesium based phasing of macromolecules: a general easy to use approach for solving the phase problem.
Sci Rep, 11, 2021
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