Table 1.
Initial Configurations of the Simulated Systems of CaM–SH2 Complex Generated by PatchDock and FireDock Online Servers
| calmodulin (CaM) | SH2 | ||||
|---|---|---|---|---|---|
| configuration | PDB | conformation | PDB | nSH2/cSH2 | CaM–SH2 complex binding interface on CaM |
| conFigure 1 | 1CDL | collapsed | 4OVV | nSH2 | C-lobe |
| configuration 2 | 1CDL | collapsed | 4OVV | nSH2 | N- and C-lobes |
| conFigure 3 | 1CDL | collapsed | 4OVV | nSH2 | N- and C-lobes |
| conFigure 4 | 1CDL | collapsed | 4OVV | nSH2 | N- and C-lobes |
| conFigure 5 | 1CLL | extended | 4OVV | nSH2 | N-lobe, linker |
| conFigure 6 | 1CLL | extended | 4OVV | nSH2 | C-lobe, linker |
| conFigure 7 | 1CLL | extended | 4OVV | nSH2 | C-lobe |
| conFigure 8 | 1CLL | extended | 4OVV | nSH2 | N-lobe, linker |
| conFigure 9 | 1CDL | collapsed | 1H9O | cSH2 | N-lobe |
| conFigure 10 | 1CDL | collapsed | 1H9O | cSH2 | N- and C-lobes |
| conFigure 11 | 1CDL | collapsed | 1H9O | cSH2 | N- and C-lobes |
| conFigure 12 | 1CDL | collapsed | 1H9O | cSH2 | N- and C-lobes |
| conFigure 13 | 1CLL | extended | 1H9O | cSH2 | N-lobe, linker |
| conFigure 14 | 1CLL | extended | 1H9O | cSH2 | N-lobe, linker |
| conFigure 15 | 1CLL | extended | 1H9O | cSH2 | N-lobe, linker |
| conFigure 16 | 1CLL | extended | 1H9O | cSH2 | N- and C-lobes, linker |
| conFigure 17 | Haddock/NMR model | cSH2 | N- and C-lobes, linker | ||