Stat3 SH2的结构坐标取于蛋白质结构数据库(PDB data bank,ID:1BG1)。所选的化学分子库(Chemical compound library)为LIFE CHEMICALS。分子对接(docking)的方法:所有的计算机配位模拟(docking)的实验均在Schrodinger-Maestro的操作平台上完成,所用的计算机配位模拟(docking)的工具为Glide。首先,将Stat3 SH2从PDB data ...
To explore whether TSN interacted with STAT3, a molecular docking model of TSN with X-ray crystal structure of STAT3 (PDB Id: 1BG1) were established by the Autodock 4.2 and UCSF Chimera 1.7. Our computational modeling results showed that TSN was docked into the SH2 domain of STAT3 (Figure...
Stat3SH2的结构坐标取于蛋白质结构数据库(PDBdatabank,ID:1BG1)。所选的化学分子库(Chemicalcompoundlibrary)为LIFECHEMICALS。分子对接(docking)的方法:所有的计算机配位模拟(docking)的实验均在Schrodinger-Maestro的操作平台上完成,所用的计算机配位模拟(docking)的工具为Glide。首先,将Stat3SH2从PDBdatabank取出并下载...
Vitexin bound kinase domain of JAK2 comprising a c-terminal region (835–1132 amino acids) was chosen from RCSB (PDB ID: 5AEP) and used for the docking analysis. Using CHARM forcefield, the energy minimized structure of the protein was obtained. Using the default program of CDOCKER protocol...
接至STAT3的SH2结构域(PDB,1BG1)。最初的对接结果示于图3。在结合模式 的基础上,这些片段被分为特异性针对每两个结合位点的库:位点pTyr705和侧 凹座(图4和5)。 第2步:新的先导化合物库始建于从不同子片段库选择性地链接需要的片 段。在对接已知STAT3抑制剂模式的基础上, ...
[0022]方法:为了提供一组合理的计算机预测的选择性靶标攻击Stat3的化学探针,我们 用Stat3 SH2区的磷酸化络氨酸(pY-705)结合区域作为计算机配位模拟(docking)位点,主 要包括磷酸化酪氨酸作用位点R609和疏水作用位点SH2的结构坐标取于蛋白 质结构数据库(PDB data bank,ID:lBGl)。所选的化学分子库(Chemical compound...
(a) I-TASSER-generated human STAT3α structure (in blue) modeled and superimposed on human STAT1 (PDB ID: 1YVL, in red) (b) I-TASSER-generated human STAT3α full-length structure (in red) with NTD included, superimposed on STAT3 (in blue) with PDB ID: 6TLC, which does not include...
The crystal structure of STAT3 (pY705) with DNA (PDBID: 1BG1(Becker et al., 1998)) was used to model the binding pose of AA-115 with STAT3. The chain A of STAT3 (pY705) from the crystal structure was extracted and the protons on the protein were added using the “protonate 3D”...
Altogether, our data strengthen the hypothesis that SDS affects both lymphoid and myeloid blood compartment and suggest everolimus as a potential therapeutic agent to reduce excessive mTOR-STAT3 activation in SDS.International journal of applied mechanics...
With the aid of the RCSB PDB database (https://www.rcsb.org), 3D structures were created and data were stored in PDB file format. POCASA 1.1 was used to predict protein binding sites, and then conduct Macromolecular docking with potential targets through AutoDock Vina 1.1.2. 2.10. Public...