Pre-built binaries (预编译的版本)are provided that were built on Ubuntu 14.04. The main dependencies are boost (1.54) and openbabel. A static binary is provided in case these dependencies cannot be met (however, it probably still will not work if the kernel is older than 2.6.24). If building from source(源代码手动编译): ```apt install git libboost-all-dev libopenbabel-dev build-essential libeigen3-dev git clone https://git.code.sf.net/p/smina/code smina-code cd smina-code mkdir build cd build cmake .. make -j12
```
实例:受体(PDBid:1OYT)和其晶体内部的配体(FSN)的对接。
蛋白质和配体的分离和预处理,可以使用PyMol完成,如下:(或者Maestro、Chimera等等软件)
fetch 1OYT
remove resn HOH
h_add elem O or elem N
select 1OYT-FSN, resn FSN #Create a selection called 1OYT-FSN from the ligand
select 1OYT-receptor, 1OYT and not 1OYT-FSN #Select all that is not the ligand
save 1OYT-FSN.pdb, 1OYT-FSN
save 1OYT-receptor.pdb, 1OYT-receptor
得到两个结构处理好的pdb文件。
可以使用openbabel将两者转换为pdbqt格式的文件:
obabel 1OYT-receptor.pdb -xr -O 1OYT-receptor.pdbqt
obabel 1OYT-FSN.pdb -O 1OYT-FSN.pdbqt
然后使用smina的命令对其进行对接:
smina.static -r 1OYT-receptor.pdbqt -l 1OYT-FSN.pdbqt --autobox_ligand 1OYT-FSN.pdbqt --autobox_add 8 --exhaustiveness 16 -o 1OYT-redock.pdbqt
其中,"--autobox_ligand 1OYT-FSN --autobox_add 8" 代表对接盒子以配体为中心,向外扩展8埃的距离为对接盒子的尺寸。
最终输出的 1OYT-redock.pdbqt 与原先的晶体实验结合姿态做对比: