7BXC
 
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6HJE
 | | Trypanosoma cruzi proline racemase in complex with inhibitor NG-P27 | | 分子名称: | 2-[(1~{S})-2-oxidanylidenecyclopentyl]ethanoic acid, PHOSPHATE ION, Proline racemase A | | 著者 | Saul, F, Haouz, A, Uriac, P, Blondel, A, Minoprio, P. | | 登録日 | 2018-09-03 | | 公開日 | 2018-11-07 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Designed mono- and di-covalent inhibitors trap modeled functional motions for Trypanosoma cruzi proline racemase in crystallography.
PLoS Negl Trop Dis, 12, 2018
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7BE3
 | | Human Galectin-3 in complex with LacdiNAc | | 分子名称: | 2-acetamido-2-deoxy-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | | 著者 | Trovao, F, Carvalho, A.L. | | 登録日 | 2020-12-22 | | 公開日 | 2021-04-21 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Structural Insights into the Molecular Recognition Mechanism of the Cancer and Pathogenic Epitope, LacdiNAc by Immune-Related Lectins.
Chemistry, 27, 2021
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7S3M
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8TCR
 | | Structure of glucose bound Alistipes sp. 3-Keto-beta-glucopyranoside-1,2-Lyase AL1 | | 分子名称: | COBALT (II) ION, MALONATE ION, Sugar phosphate isomerase, ... | | 著者 | Lazarski, A.C, Worrall, L.J, Strynadka, N.C.J. | | 登録日 | 2023-07-02 | | 公開日 | 2024-06-12 | | 最終更新日 | 2024-07-17 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | An alternative broad-specificity pathway for glycan breakdown in bacteria.
Nature, 631, 2024
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6DKP
 | | The complex among DMF5(alpha-D26Y, alpha-Y50A,beta-L98W) TCR, human Class I MHC HLA-A2 and MART-1(26-35)(A27L) peptide | | 分子名称: | Beta-2-microglobulin, DMF5 T-cell Receptor Alpha Chain fusion, DMF5 T-cell Receptor Beta Chain fusion, ... | | 著者 | Hellman, L.M, Singh, N.K. | | 登録日 | 2018-05-30 | | 公開日 | 2019-04-10 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.966 Å) | | 主引用文献 | Improving T Cell Receptor On-Target Specificity via Structure-Guided Design.
Mol. Ther., 27, 2019
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7BAT
 | | A hexameric barrel state of a de novo coiled-coil assembly: CC-Type2-(GgIaId)4 | | 分子名称: | CC-Type2-(GgIaId)4, N-PROPANOL | | 著者 | Martin, F.J.O, Dawson, W.M, Shelley, K, Brady, R.L, Woolfson, D.N. | | 登録日 | 2020-12-16 | | 公開日 | 2021-04-28 | | 最終更新日 | 2021-11-17 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Coiled coils 9-to-5: rational de novo design of alpha-helical barrels with tunable oligomeric states.
Chem Sci, 12, 2021
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7ZM2
 | | Crystal structure of HsaD from Mycobacterium tuberculosis in complex with Cyclophostin-like inhibitor CyC8b | | 分子名称: | 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase, SULFATE ION, methoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid | | 著者 | Barelier, S, Roig-Zamboni, V, Cavalier, J.F, Sulzenbacher, G. | | 登録日 | 2022-04-19 | | 公開日 | 2022-09-28 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Direct capture, inhibition and crystal structure of HsaD (Rv3569c) from M. tuberculosis.
Febs J., 290, 2023
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7BAS
 | | A de novo pentameric coiled-coil assembly: CC-Type2-(TgLaId)4-W19BrPhe. | | 分子名称: | CC-Type2-(TgLaId)4-W19BrPhe. | | 著者 | Martin, F.J.O, Dawson, W.M, Shelley, K, Brady, R.L, Woolfson, D.N. | | 登録日 | 2020-12-16 | | 公開日 | 2021-04-28 | | 最終更新日 | 2021-11-17 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Coiled coils 9-to-5: rational de novo design of alpha-helical barrels with tunable oligomeric states.
Chem Sci, 12, 2021
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7MZO
 | | Crystal structure of the UcaD lectin-binding domain | | 分子名称: | CHLORIDE ION, Fimbrial adhesin UcaD | | 著者 | Ve, T, Lo, A.W, Schembri, M.A, Kobe, B. | | 登録日 | 2021-05-24 | | 公開日 | 2022-07-06 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Ucl fimbriae regulation and glycan receptor specificity contribute to gut colonisation by extra-intestinal pathogenic Escherichia coli.
Plos Pathog., 18, 2022
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7BAU
 | | A de novo pentameric coiled-coil assembly: CC-Type2-(TgIaId)4-W19BrPhe. | | 分子名称: | CC-Type2-(TgLaId)4-W19BrPhe. | | 著者 | Martin, F.J.O, Dawson, W.M, Shelley, K, Brady, R.L, Woolfson, D.N. | | 登録日 | 2020-12-16 | | 公開日 | 2021-04-28 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | | 主引用文献 | Coiled coils 9-to-5: rational de novo design of alpha-helical barrels with tunable oligomeric states.
Chem Sci, 12, 2021
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8TDC
 | | Structure of PYCR1 complexed with NADH and 1,3-dithiane-2-carboxylic acid | | 分子名称: | 1,3-dithiane-2-carboxylic acid, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Pyrroline-5-carboxylate reductase 1, ... | | 著者 | Tanner, J.J, Meeks, K.R. | | 登録日 | 2023-07-02 | | 公開日 | 2024-07-03 | | 最終更新日 | 2024-09-18 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Screening a knowledge-based library of low molecular weight compounds against the proline biosynthetic enzyme 1-pyrroline-5-carboxylate 1 (PYCR1).
Protein Sci., 33, 2024
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6DL1
 | | Racemic structure of jatrophidin, an orbitide from Jatropha curcas | | 分子名称: | jatrophidin | | 著者 | Wang, C.K, King, G.J, Ramalho, S.D. | | 登録日 | 2018-05-31 | | 公開日 | 2018-11-14 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.029 Å) | | 主引用文献 | Synthesis, Racemic X-ray Crystallographic, and Permeability Studies of Bioactive Orbitides from Jatropha Species.
J. Nat. Prod., 81, 2018
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7BAV
 | | A de novo pentameric coiled-coil assembly: CC-Type2-(TgLaId)4-W19BrPhe. | | 分子名称: | CC-Type2-(TgLaId)4-W19BrPhe | | 著者 | Martin, F.J.O, Dawson, W.M, Shelley, K, Brady, R.L, Woolfson, D.N. | | 登録日 | 2020-12-16 | | 公開日 | 2021-04-28 | | 最終更新日 | 2021-11-17 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Coiled coils 9-to-5: rational de novo design of alpha-helical barrels with tunable oligomeric states.
Chem Sci, 12, 2021
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6HK3
 | | Crystal structure of GSK-3B in complex with pyrazine inhibitor C44 | | 分子名称: | 3-azanyl-~{N}-(2-methoxyphenyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | | 登録日 | 2018-09-05 | | 公開日 | 2019-07-17 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
J Chem Theory Comput, 15, 2019
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7N93
 | | P70 S6K1 IN COMPLEX WITH MSC2363318A-1 | | 分子名称: | 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | | 著者 | Mochalkin, I. | | 登録日 | 2021-06-16 | | 公開日 | 2022-07-06 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | | 主引用文献 | Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers.
J.Med.Chem., 64, 2021
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7BAW
 | | A heptameric barrel state of a de novo coiled-coil assembly: CC-Type2-(GgIaId)4 | | 分子名称: | CC-Type2-(GgIaId)4, GLYCEROL, N-PROPANOL | | 著者 | Martin, F.J.O, Dawson, W.M, Brady, R.L, Woolfson, D.N. | | 登録日 | 2020-12-16 | | 公開日 | 2021-04-28 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Coiled coils 9-to-5: rational de novo design of alpha-helical barrels with tunable oligomeric states.
Chem Sci, 12, 2021
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6HU5
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7MWH
 | | Crystal structure of BAZ2A with DNA | | 分子名称: | Bromodomain adjacent to zinc finger domain protein 2A, DNA (5'-D(*CP*GP*GP*AP*AP*TP*GP*TP*AP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*TP*AP*(5CM)P*AP*TP*TP*CP*CP*G)-3'), ... | | 著者 | Liu, K, Dong, A, Li, Y, Loppnau, P, Edwards, A.M, Arrowsmith, C.H, Min, J, Structural Genomics Consortium (SGC) | | 登録日 | 2021-05-17 | | 公開日 | 2022-08-31 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | Crystal structure of the BAZ2B TAM domain.
Heliyon, 8, 2022
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7ZMS
 | | Crystal structure of human RECQL5 helicase APO form in complex with engineered nanobody (Gluebody) G4-043 | | 分子名称: | ATP-dependent DNA helicase Q5, Gluebody G4-043, ZINC ION | | 著者 | Ye, M, Makola, M, Newman, J.A, Fairhead, M, MacLean, E, Krojer, T, Aitkenhead, H, Bountra, C, Gileadi, O, von Delft, F. | | 登録日 | 2022-04-19 | | 公開日 | 2022-07-13 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Gluebodies improve crystal reliability and diversity through transferable nanobody mutations that introduce constitutive crystal contacts
To Be Published
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7N91
 | | P70 S6K1 IN COMPLEX WITH MSC2317067A-1 | | 分子名称: | 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | | 著者 | Mochalkin, I. | | 登録日 | 2021-06-16 | | 公開日 | 2022-07-06 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers.
J.Med.Chem., 64, 2021
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6HK7
 | | Crystal structure of GSK-3B in complex with pyrazine inhibitor C50 | | 分子名称: | 3-azanyl-~{N}-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | | 登録日 | 2018-09-05 | | 公開日 | 2019-07-17 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
J Chem Theory Comput, 15, 2019
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7MZS
 | | Crystal structure of the UcaD lectin-binding domain in complex with galactose | | 分子名称: | CHLORIDE ION, Fimbrial adhesin UcaD, alpha-D-galactopyranose | | 著者 | Ve, T, Lo, A.W, Schembri, M.A, Kobe, B. | | 登録日 | 2021-05-24 | | 公開日 | 2022-07-06 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Ucl fimbriae regulation and glycan receptor specificity contribute to gut colonisation by extra-intestinal pathogenic Escherichia coli.
Plos Pathog., 18, 2022
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7ZOF
 | | Streptavidin Iron-Porphyrin | | 分子名称: | (2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[[(5Z,10Z,14Z,19Z)-15-[[[(2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-sulfo-propanoyl]amino]methyl]-1,4,21,23-tetrahydroporphyrin-5-yl]methylamino]-3-oxidanylidene-propane-1-sulfonic acid, FE (III) ION, IMIDAZOLE, ... | | 著者 | Igareta, N.V, Ward, T.R. | | 登録日 | 2022-04-25 | | 公開日 | 2022-07-13 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | | 主引用文献 | Streptavidin Iron-Porphyrin
To Be Published
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6HKM
 | | Crystal structure of Compound 1 with ERK5 | | 分子名称: | Mitogen-activated protein kinase 7, [4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone | | 著者 | Nguyen, D, Lemos, C, Wortmann, L, Eis, K, Holton, S.J, Boemer, U, Lechner, C, Prechtl, S, Suelze, D, Siegel, F, Prinz, F, Lesche, R, Nicke, B, Mumberg, D, Bauser, M, Haegebarth, A. | | 登録日 | 2018-09-07 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.47 Å) | | 主引用文献 | Discovery and Characterization of the Potent and Highly Selective (Piperidin-4-yl)pyrido[3,2- d]pyrimidine Based in Vitro Probe BAY-885 for the Kinase ERK5.
J. Med. Chem., 62, 2019
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