5O3H
 
 | | Human Brd2(BD2) mutant in complex with 9-ME-Am1 | | 分子名称: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide, (2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol, Bromodomain-containing protein 2, ... | | 著者 | Chan, K.-H, Runcie, A.C, Ciulli, A. | | 登録日 | 2017-05-23 | | 公開日 | 2018-02-14 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Optimization of a "bump-and-hole" approach to allele-selective BET bromodomain inhibition.
Chem Sci, 9, 2018
|
|
5OBR
 | | Aurora A kinase in complex with 2-(3-chloro-5-fluorophenyl)quinoline-4-carboxylic acid and JNJ-7706621 | | 分子名称: | 2-(3-chloranyl-5-fluoranyl-phenyl)quinoline-4-carboxylic acid, 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide, Aurora kinase A, ... | | 著者 | Rossmann, M, Janecek, M, Hyvonen, M. | | 登録日 | 2017-06-29 | | 公開日 | 2017-08-09 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | | 主引用文献 | Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction.
Chem. Commun. (Camb.), 53, 2017
|
|
5OIQ
 | |
5OIP
 | |
5OLM
 | | TRIM21 | | 分子名称: | E3 ubiquitin-protein ligase TRIM21, ZINC ION | | 著者 | James, L.C. | | 登録日 | 2017-07-28 | | 公開日 | 2018-04-25 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Intracellular antibody signalling is regulated by phosphorylation of the Fc receptor TRIM21.
Elife, 7, 2018
|
|
5O67
 | | Crystal structure of the FapF polypeptide transporter - F103A mutant | | 分子名称: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, FapF, LAURYL DIMETHYLAMINE-N-OXIDE | | 著者 | Rouse, S.L, Hare, S, Lambert, S, Morgan, R.M.L, Hawthorne, W.J, Berry, J, Matthews, S.J. | | 登録日 | 2017-06-05 | | 公開日 | 2017-08-23 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.84 Å) | | 主引用文献 | A new class of hybrid secretion system is employed in Pseudomonas amyloid biogenesis.
Nat Commun, 8, 2017
|
|
5N5S
 | | Crystal structure of aldehyde dehydrogenase 21 (ALDH21) from Physcomitrella patens in complex with NADP+ | | 分子名称: | 1,2-ETHANEDIOL, Aldehyde dehydrogenase 21 (ALDH21), NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Kopecny, D, Vigouroux, A, Briozzo, P, Morera, S. | | 登録日 | 2017-02-14 | | 公開日 | 2017-08-09 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | The ALDH21 gene found in lower plants and some vascular plants codes for a NADP(+) -dependent succinic semialdehyde dehydrogenase.
Plant J., 92, 2017
|
|
5OIS
 | |
5OR1
 | | BamA structure of Salmonella enterica | | 分子名称: | Outer membrane protein assembly factor BamA | | 著者 | Dong, C, Gu, Y. | | 登録日 | 2017-08-14 | | 公開日 | 2018-02-14 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.92 Å) | | 主引用文献 | BamA beta 16C strand and periplasmic turns are critical for outer membrane protein insertion and assembly.
Biochem. J., 474, 2017
|
|
5Q0O
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | (2S)-2-{2-[4-(benzenecarbonyl)phenyl]-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide, Bile acid receptor, CHLORIDE ION, ... | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
|
|
5QYC
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry D07a | | 分子名称: | 2-fluoranyl-~{N}-(furan-2-ylmethyl)benzenesulfonamide, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ... | | 著者 | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | 登録日 | 2020-02-12 | | 公開日 | 2020-06-10 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
|
|
5QTA
 | | T. brucei FPPS in complex with CID 2804072 | | 分子名称: | 1,3-dichloro-2-[(methylsulfonyl)methyl]benzene, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | 著者 | Muenzker, L, Petrick, J.K, Schleberger, C, Jahnke, W. | | 登録日 | 2019-08-07 | | 公開日 | 2020-10-07 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.113 Å) | | 主引用文献 | T. brucei FPPS in complex with CID 2804072
To Be Published
|
|
5R0G
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry D07, DMSO-free | | 分子名称: | 2-fluoranyl-~{N}-(furan-2-ylmethyl)benzenesulfonamide, A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | 著者 | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | 登録日 | 2020-02-12 | | 公開日 | 2020-06-03 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
|
|
5RUU
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000438614 | | 分子名称: | N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide, Non-structural protein 3 | | 著者 | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | 登録日 | 2020-09-28 | | 公開日 | 2020-12-16 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.01 Å) | | 主引用文献 | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
|
|
5RZB
 | | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z271004858 | | 分子名称: | 1,2-ETHANEDIOL, 4-amino-N-(pyridin-2-yl)benzenesulfonamide, DIMETHYL SULFOXIDE, ... | | 著者 | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | 登録日 | 2020-10-30 | | 公開日 | 2020-11-11 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | EPB41L3 PanDDA analysis group deposition
To Be Published
|
|
5R9P
 | |
2ZEN
 | | Crystal structure of the human glutaminyl cyclase mutant D305A at 1.78 angstrom resolution | | 分子名称: | Glutaminyl-peptide cyclotransferase, SULFATE ION, ZINC ION | | 著者 | Huang, K.F, Wang, Y.R, Chang, E.C, Chou, T.L, Wang, A.H. | | 登録日 | 2007-12-13 | | 公開日 | 2008-04-22 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | A conserved hydrogen-bond network in the catalytic centre of animal glutaminyl cyclases is critical for catalysis.
Biochem.J., 411, 2008
|
|
4ZEN
 | | Structure of Gan1D, a putative 6-phospho-beta-galactosidase from Geobacillus stearothermophilus, in complex with 6-phospho-beta-galactose | | 分子名称: | 6-O-phosphono-beta-D-galactopyranose, GLYCEROL, IMIDAZOLE, ... | | 著者 | Lansky, S, Zehavi, A, Dvir, H, Shoham, Y, Shoham, G. | | 登録日 | 2015-04-20 | | 公開日 | 2016-06-29 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Structure of Gan1D, a putative 6-phospho-beta-galactosidase from Geobacillus stearothermophilus, in complex with 6-phospho-beta-galactose
To Be Published
|
|
1ZEN
 | | CLASS II FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE | | 分子名称: | CLASS II FRUCTOSE-1,6-BISPHOSPHATE ALDOLASE, ZINC ION | | 著者 | Cooper, S.J, Leonard, G.A, Hunter, W.N. | | 登録日 | 1996-07-08 | | 公開日 | 1997-07-07 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | The crystal structure of a class II fructose-1,6-bisphosphate aldolase shows a novel binuclear metal-binding active site embedded in a familiar fold.
Structure, 4, 1996
|
|
7ZEN
 | | BRD4 in complex with FragLite23 | | 分子名称: | 2-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | | 著者 | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | 登録日 | 2022-03-31 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | | 主引用文献 | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
|
|
5ZEN
 | | Crystal structure of human topoisomerase II beta in complex with DNA: a new quaternary conformation showing opening of the protein-linked DNA-gate | | 分子名称: | DNA (5'-D(P*AP*GP*CP*CP*GP*AP*GP*C)-3'), DNA (5'-D(P*AP*GP*CP*TP*CP*GP*GP*CP*T)-3'), DNA topoisomerase 2-beta, ... | | 著者 | Chen, S.F, Wang, Y.R, Chan, N.L. | | 登録日 | 2018-02-27 | | 公開日 | 2018-08-08 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Structural insights into the gating of DNA passage by the topoisomerase II DNA-gate.
Nat Commun, 9, 2018
|
|
4V8L
 | |
8BSL
 | | Human GLS in complex with compound 12 | | 分子名称: | Glutaminase kidney isoform, mitochondrial, ~{N}-[5-[[(3~{R})-1-(5-azanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenyl-ethanamide | | 著者 | Debreczeni, J.E. | | 登録日 | 2022-11-25 | | 公開日 | 2023-01-18 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | | 主引用文献 | Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models.
J Med Chem, 62, 2019
|
|
2OSU
 | | Probable glutaminase from Bacillus subtilis complexed with 6-diazo-5-oxo-L-norleucine | | 分子名称: | 6-DIAZENYL-5-OXO-L-NORLEUCINE, Glutaminase 1 | | 著者 | Kim, Y, Dementieva, I, Vinokour, E, Collart, F, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | 登録日 | 2007-02-06 | | 公開日 | 2007-03-06 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | The structure of probable glutaminase from B. subtilis complexed with its inhibitor 6-diazo-5-oxo-L-norleucine
To be Published
|
|
1NLO
 | | STRUCTURE OF SIGNAL TRANSDUCTION PROTEIN, NMR, MINIMIZED AVERAGE STRUCTURE | | 分子名称: | C-SRC, NL1 (MN7-MN2-MN1-PLPPLP) | | 著者 | Feng, S, Kapoor, T.M, Shirai, F, Combs, A.P, Schreiber, S.L. | | 登録日 | 1996-08-04 | | 公開日 | 1997-01-27 | | 最終更新日 | 2023-11-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Molecular basis for the binding of SH3 ligands with non-peptide elements identified by combinatorial synthesis.
Chem.Biol., 3, 1996
|
|
