TABLE 4.
Domain motion analysis
| Simulation CS | Simulation DS | Simulation DS, 1. eigenvector | βTP/βE Crystal structure | |
|---|---|---|---|---|
| Fixed domain | 17–85, 89–125, 179–242, 251–255, 260–281, 298–303, 319–323 | 10–83, 96–103, 114–123, 126–128, 147–156, 168–178, 180–191, 211–235, 253–295, 306–330, 356–357, 427–433 | 11–82, 154–156, 169–171, 175–190, 216–232, 254–296, 307–317 | 10–132, 173–330 |
| Moving domain | 86–88, 132–177, 243–250, 256–257, 295–297, 304–313, 324–473 | 84–95, 104–113, 124–125, 129–146, 157–167, 178, 192–210, 236–252, 296–305, 331–355, 358–426, 434–473 | 128–153, 156–168, 172–174, 191–206, 233–253, 297–306, 331–472 | 133–172, 331–473 |
| Bending residues | 85, 86, 88, 89, 125–132, 177–179, 242, 243, 250, 251, 255–260, 281–295, 297, 298, 303, 304, 313–319, 323, 324 | 83–84, 95–96, 103–110, 113–114, 123–129, 146–147, 156–161, 167–168, 176–180, 191–192, 210–214, 235–236, 252–253, 295–296, 305–306, 330–331, 335–358, 426–430, 433–434 | 82–128, 153–156, 168–169, 171–172, 174–175, 190–191, 206–216, 232–233, 253–254, 296–297, 306–307, 317–331 | 132–133, 172–179, 330–331 |
| Angle of rotation | 17.9° | 22.2° | 26.7° | 26.2° |
| %/Closure motion | 87.1 | 54.2 | 40.2 | 66.5 |
Domain analysis of the substrate-free βTP simulation (CS), of the βE simulation (DS), and comparison with the crystal structure domain analysis between open and closed conformations. In the case of the simulations, start structure and averaged final simulation structure were considered. Additionally, the fourth column gives the respective domain analysis for the extreme projections of the trajectory (simulation DS) on the first eigenvector of the covariance matrix.