swiss pdbviewer 4.01
HI
H II H IV H III
S100A14
loop 1 HI
loop 2
H II H IV H III
hinge
Structure alignment of human S100A13 (green) and S100A14 (cyan)
HMMSTR/Rosetta
MGQCRSANAEDAQEFSDVERAIETLIK
NFHQYSVEGGKETLTPSELRDLVTQQL PHLMPSNCGLEEKIANLGSCNDSKLEF RSFWELIGEAAKSVKLERPVRGH;MGQ CRSANAEDAQEFSDVERAIETLIKNFHQ YSVEGGKETLTPSELRDLVTQQLPHLM PSNCGLEEKIANLGSCNDSKLEFRSFW ELIGEAAKSVKLERPVRGH
从头预测方法(ab initio)
一种合 理的蛋 白质几 何表示 方法
一种合 理的构 象得分 函数
一种优 化的空 间的搜 索技术
Ab initio Homologous modelling SWISS-MODEL 3Djigsaw CPHmodels ESyPred3D SDSC1 Threading 3D-PSSM Fugue HHpred LOOPP SAM-T02 Threader
蛋白质结构预测
蛋白质结构预测的方法
模板依赖型(template-based modeling)
同源建模法(homologous modelling)
穿线法（Threading）
从头预测方法(ab initio)
结构预测流程
模板依赖型(template-based modeling)
搜寻模板 序列比对 建立骨架 安装侧链 结构优化和评估
Homodimer of S100A13
F 29 F 84
Байду номын сангаас
F 81
W 85 W’ 85 F’ 84 F’ 81 F’ 29
Homodimer of S100A14
Sequence alignment of human S100A13 and S100A14 proteins. The four helices are highlighted in dark red. The Ca2+-coordinating residues are highlighted in gray. Hydrophobic core residues that are essential for dimerization are highlighted in green. The Cu2+ binding sites are colored with blue. Residues that are putative Zn2+ ligands are highlighted in cyan.
HI
H II
H IV H III
S100A13
PyMol软件
helix I loop 1 helix II S100A13 ---------MAAEPLTELEESIETVVTTFFTFARQEGRKDSLSVNEFKELVTQQ S100A14 MGQCRSANAEDAQEFSDVERAIETLIKNFHQYS-VEGGKETLTPSELRDLVTQQ *: ::::*.:***::..*. :: ** *::*: .*:::***** hinge helix III loop 2 helix IV S100A13 LPHLLKDVGSLDEKMKSLDVNQDSELKFNEYWRLIGELAKEIRKKKDLKIRKX 98 S100A14 LPHLMPSNCGLEEKIANLGSCNDSKLEFRSFWELIGEAAKSVKLERPVRGH—104 ****: . .*:**: .*. :**:*:*..:*.**** **.:: :: :: :