是没有结合正构分子的变构共晶(apo structure)还是结合了正构分子的变构共晶(holo structure)?针对这个问题,上海交大医学院张健课题组通过对6个典型的变构蛋白的apo和holo结构做了大规模的构象采样,同时结合对接分析,得出结论:如果正构位点和变构位点的距离低于5 Å,基于holo结构来进行药物筛选更合理。该项工作最...
Chi YI, Yokota H, Kim SH (1997) Apo structure of the ligand- binding domain of aspartate receptor from Escherichia coli and its comparison with ligand-bound or pseudoligand-bound structures. FEBS Lett 414:327-332Chi YI, Yokota H, Kim SH: Apo structure of the ligand-binding domain of ...
This is because there are few reports of structural characterization of such systems either in their metalated or nonmetalated forms and no examples where an apo structure and the corresponding metalated peptide assembly have both been defined by X-ray crystallography. Herein we present X-ray ...
他们的工作于今年发表在美国化学会的Journal of chemical information and modeling杂志上,题为“Ligand-Binding-Site Refinement to Generate Reliable Holo Protein Structure Conformations from Apo Structures”。 ——方法—— Holo口袋模板。作者采用G-LoSA(graph-based local structure alignment)比对方法,为每一个ap...
Further, an apo LDHA crystal structure solved in a new space group is reported, as well as a complex with both NADH and the substrate analogue oxalate bound in seven of the eight molecules and an oxalate only bound in the eighth molecule in the asymmetric unit. In this latter structure, ...
Adhesion G protein-coupled receptors are elusive in terms of their structural information and ligands. Here, we solved the cryogenic-electron microscopy (cryo-EM) structure of apo-ADGRG2, an essential membrane receptor for maintaining male fertility, in
Structure 14, 1835–1844 (2006). CAS PubMed Google Scholar Cheng, H. et al. Regulation of IRAK-4 kinase activity via autophosphorylation within its activation loop. Biochem. Biophys. Res. Commun. 352, 609–616 (2007). CAS PubMed Google Scholar Kuglstatter, A. et al. Cutting Edge: ...
The structure of the carboxy-terminal domain of bovine calmodulin, TR2C, in the calcium-free form was investigated using two-dimensional 1H NMR. Sequential resonance assignments were made using standard methods. Using information from medium and long range contacts revealed by nuclear Overhauser enhancem...
Structure and epimerase activity of anthocyanidin reductase fromVitis vinifera Together with leucoanthocyanidin reductase, anthocyanidin reductase (ANR) is one of the two enzymes of the flavonoid-biosynthesis pathway that produces the flavan-3-ol monomers required for the formation of proanthocyanidins or ...