4ZS8
 
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4ZTR
 | | Human Aurora A catalytic domain bound to FK1141 | | 分子名称: | 6-({4-[(Z)-{(2Z)-2-[(4-ethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene}methyl]pyridin-2-yl}amino)pyridine-3-carboxylic acid, Aurora kinase A | | 著者 | Marcaida, M.J, Kilchmann, F, Schick, T, Reymond, J.L. | | 登録日 | 2015-05-15 | | 公開日 | 2016-07-20 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Discovery of a Selective Aurora A Kinase Inhibitor by Virtual Screening.
J.Med.Chem., 59, 2016
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3W26
 | | The high-resolution crystal structure of TsXylA, intracellular xylanase from /Thermoanaerobacterium saccharolyticum JW/SL-YS485/: the complex of the E146A mutant with xylotriose | | 分子名称: | Glycoside hydrolase family 10, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose | | 著者 | Han, X, Gao, J, Shang, N, Huang, C.-H, Ko, T.-P, Zhu, Z, Wiegel, J, Shao, W, Guo, R.-T. | | 登録日 | 2012-11-27 | | 公開日 | 2013-04-03 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structural and functional analyses of catalytic domain of GH10 xylanase from Thermoanaerobacterium saccharolyticum JW/SL-YS485
Proteins, 81, 2013
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5D5H
 | | Crystal structure of Mycobacterium tuberculosis Topoisomerase I | | 分子名称: | ACETATE ION, DNA topoisomerase 1, GLYCEROL, ... | | 著者 | Tan, K, Cheng, B, Tse-Dinh, Y.C. | | 登録日 | 2015-08-10 | | 公開日 | 2015-12-16 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | | 主引用文献 | Insights from the Structure of Mycobacterium tuberculosis Topoisomerase I with a Novel Protein Fold.
J.Mol.Biol., 428, 2016
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7JQD
 | | Crystal Structure of PAC1r in complex with peptide antagonist | | 分子名称: | Peptide-43, Pituitary adenylate cyclase-activating polypeptide type I receptor | | 著者 | Piper, D.E, Hu, E, Fang-Tsao, H. | | 登録日 | 2020-08-10 | | 公開日 | 2021-03-24 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Discovery of Selective Pituitary Adenylate Cyclase 1 Receptor (PAC1R) Antagonist Peptides Potent in a Maxadilan/PACAP38-Induced Increase in Blood Flow Pharmacodynamic Model.
J.Med.Chem., 64, 2021
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4QBT
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4ZXG
 | | Ligandin binding site of PfGST | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLYCEROL, Glutathione S-transferase, ... | | 著者 | Perbandt, M, Eberle, R, Betzel, C. | | 登録日 | 2015-05-20 | | 公開日 | 2015-06-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | High resolution structures of Plasmodium falciparum GST complexes provide novel insights into the dimer-tetramer transition and a novel ligand-binding site.
J.Struct.Biol., 191, 2015
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4I1E
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7GN5
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-968bafd9-1 (Mpro-P2295) | | 分子名称: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(1-methoxycyclopropyl)methanesulfonyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | 著者 | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | 登録日 | 2023-08-11 | | 公開日 | 2023-11-08 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.863 Å) | | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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5V2O
 | | De Novo Design of Novel Covalent Constrained Meso-size Peptide Scaffolds with Unique Tertiary Structures | | 分子名称: | 1,3,5-BENZENETRICARBOXYLIC ACID, GLYCEROL, NONAETHYLENE GLYCOL, ... | | 著者 | Dang, B, Wu, H, Mulligan, V.K, Mravic, M, Wu, Y, Lemmin, T, Ford, A, Silva, D, Baker, D, DeGrado, W.F. | | 登録日 | 2017-03-06 | | 公開日 | 2017-10-04 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | De novo design of covalently constrained mesosize protein scaffolds with unique tertiary structures.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5V35
 | | Crystal structure of V71F mutant of the FKBP domain of human aryl hydrocarbon receptor-interacting protein-like 1 (AIPL1) complexed with S-farnesyl-L-cysteine methyl ester | | 分子名称: | Aryl hydrocarbon receptor-interacting protein-like 1 (AIPL1), FARNESYL | | 著者 | Yadav, R.P, Gakhar, L, Liping, Y, Artemyev, N.O. | | 登録日 | 2017-03-06 | | 公開日 | 2017-07-26 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Unique structural features of the AIPL1-FKBP domain that support prenyl lipid binding and underlie protein malfunction in blindness.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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7FUN
 | | Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(4-benzylpiperazin-1-yl)methyl]-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid | | 分子名称: | (5M)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid, CHLORIDE ION, Cyclic GMP-AMP synthase, ... | | 著者 | Leibrock, L, Benz, J, Groebke-Zbinden, K, Galley, G, Rudolph, M.G. | | 登録日 | 2023-02-08 | | 公開日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
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7FUO
 | | Crystal Structure of human cyclic GMP-AMP synthase in complex with 2-[(2-chlorophenyl)methylamino]-5-[(2-fluoroanilino)methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one | | 分子名称: | (8R)-2-{[(2-chlorophenyl)methyl]amino}-5-[(2-fluoroanilino)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, Cyclic GMP-AMP synthase, ZINC ION | | 著者 | Leibrock, L, Benz, J, Groebke-Zbinden, K, Brunner, M, Rudolph, M.G. | | 登録日 | 2023-02-08 | | 公開日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | Crystal Structure of a human cyclic GMP-AMP synthase complex
To be published
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5QPZ
 | | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000524a | | 分子名称: | 1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea, ACETATE ION, Farnesyl diphosphate synthase, ... | | 著者 | Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. | | 登録日 | 2019-03-12 | | 公開日 | 2020-04-29 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
To Be Published
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2QDK
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5QS5
 | | PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z32400357 | | 分子名称: | 1-(3-methylbenzene-1-carbonyl)piperidine-4-carboxamide, CADMIUM ION, T-box transcription factor T | | 著者 | Newman, J.A, Gavard, A.E, Fernandez-Cid, A, Sherestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | 登録日 | 2019-05-25 | | 公開日 | 2019-07-10 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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5QOL
 | | PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with FMOPL000435a | | 分子名称: | (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone, 1,2-ETHANEDIOL, ACETATE ION, ... | | 著者 | Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F. | | 登録日 | 2019-02-22 | | 公開日 | 2019-05-08 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | PanDDA analysis group deposition
To Be Published
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2WGC
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1WDR
 | | The role of an inner loop in the catalytic mechanism of soybean beta-amylase | | 分子名称: | Beta-amylase, SULFATE ION, alpha-D-glucopyranose, ... | | 著者 | Kang, Y.N, Adachi, M, Utsumi, S, Mikami, B. | | 登録日 | 2004-05-17 | | 公開日 | 2005-04-05 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Structural analysis of threonine 342 mutants of soybean beta-amylase: role of a conformational change of the inner loop in the catalytic mechanism.
Biochemistry, 44, 2005
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7C9M
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5QPW
 | | PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000632a | | 分子名称: | 1-methyl-5-(phenylamino)-1,2-dihydro-3H-pyrazol-3-one, ACETATE ION, Farnesyl diphosphate synthase, ... | | 著者 | Petrick, J.K, Nelson, E.R, Muenzker, L, Krojer, T, Douangamath, A, Brandao-Neto, J, von Delft, F, Dekker, C, Jahnke, W. | | 登録日 | 2019-03-12 | | 公開日 | 2020-04-29 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
To Be Published
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3WF1
 | | Crystal structure of human beta-galactosidase in complex with 6S-NBI-GJ | | 分子名称: | (3E,5S,6R,7S,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Suzuki, H, Ohto, U, Shimizu, T. | | 登録日 | 2013-07-16 | | 公開日 | 2014-04-23 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural basis of pharmacological chaperoning for human beta-galactosidase
to be published
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7JQ2
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3CCB
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7CTW
 | | Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with fragment 820, NADPH, dUMP | | 分子名称: | 1-(2-methylsulfanylphenyl)piperazine, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | 著者 | Vanichtanankul, J, Vitsupakorn, D. | | 登録日 | 2020-08-20 | | 公開日 | 2021-04-28 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | | 主引用文献 | Discovery of new non-pyrimidine scaffolds as Plasmodium falciparum DHFR inhibitors by fragment-based screening.
J Enzyme Inhib Med Chem, 36, 2021
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