这表明CPD3.1的平面吲哚基芳环结构代表功能性YAP - TEAD抑制基团。CPD3.1的BUDE对接(参见PDB数据文件)预测该化合物占据与CPD3类似姿势的TEAD袋(相应原子之间的均方根偏差(RMSD)为2.42Å)(图5A,B) 。通过饱和转移差异(STD)NMR(图6)和等温滴定量热法证实CPD3.1与纯化的重组TEAD蛋白的结合(补充图8),其估计在...
晶体衍射至2.43Å的分辨率,并在空间群C2中解析出结构,每个不对称单元具有两个TEAD2(表S2)。TEAD2与2的复合结构(TED-347)与以前公开的结构相同,与以前公开的结构(PDB:5DQ8)相比,Cα均方根偏差为0.59Å。中央装订袋内的密度2(TED-347)较弱(图5A),可能表明占用率不足100%。确认观察到的密度为2(TED-347)...
a, Left, YAP and TAZ proteins mapped on the TEAD3 surface, as a result of structural alignments with the complex structures (PDB codes 5GN0, 5OAQ). The TEAD3 surface is shown in gray with the bound myristate in the buried LP drawn in dark gray. Middle/right, TEAD3–IAG933 cocrystal...
DOI: 10.2210/pdb6ge5/pdb 年份: 2018 收藏 引用 批量引用 报错 分享 全部来源 求助全文 Semantic Scholar 相似文献TEAD4 (216-434);Y429F COMPLEXED WITH YAP PEPTIDE (60-100) AND MYRISTOATE (COVALENTLY BOUND) AT 2.05A (P41212 CRYSTAL FORM); MYRISTOYLATION WAS DONE BY ADDI... J Kallen 被引...
We previously screened a protein-protein interface inhibitors enriched library (175000 chemical compounds) against the interface 3, using the first X-ray structure of the hYAP-hTEAD1 complex (PDB 3KYS) and identified a first hit 1 (Scheme 1) with inhibitory properties in the micromolar range (...
Molecular studies were performed using Gold suite v5.2203 within the Hermes v1.6 GUI (CCDC©). The docking was realized on the TEAD crystal structure from the hTEAD1194–411-hYAP150–171complex (PDB 3KYS). The binding site was defined as a sphere centered on residue K289 at the interfac...
This target protein was cloned in frame into a pDBHis-MBP between NdeI and XhoI sites to give the pDBHis-MBP-TEAD2 plasmid. In this construct TEAD2 is fused with a (his)6-MBP N-terminal tag. This N-terminal tag is followed by the HRV 3C (3C) protease recognition site (Leu-Glu-...
Crystal structure of TEAD2-YBD confirmed Flufenamic acid (PDB code 5DQ8) or bromofenamic acid (PDB code 5DQE) electron density in the palmitoylation pocket. The carboxylate group of the fenamates takes a hydrogen bond with the backbone nitrogen of C380, as well as a salt bridge with K357...