Table VI.
Range of RMSDheavy (in Å) from experiment for structures sampled from the docking simulations starting from the extended conformation, using two different implicit-solvent models.
| Traj. Num. | PTP-Peptide | YopH-Peptide | PTK-Peptide | |||
|---|---|---|---|---|---|---|
| ε(r)=4r | GBMV | ε(r)=4r | GBMV | ε(r)=4r | GBMV | |
| 1 | 5.74–11.64 | 7.31–38.21 | 1.47–10.36 | 12.22–24.24 | 3.83–13.15 | 4.33–12.86 |
| 2 | 4.09–13.37 | 9.77–47.66 | 6.20–10.29 | 8.02–12.40 | 4.03–9.40 | 3.80–7.39 |
| 3 | 5.59–10.85 | 7.34–35.08 | 5.28–10.52 | 8.11–11.59 | 2.75–6.78 | 2.18–6.82 |
| 4 | 5.60–9.22 | 9.09–31.86 | 7.92–10.89 | 7.72–12.14 | 3.74–9.88 | 5.38–25.61 |
| 5 | 5.97–10.37 | 7.73–41.23 | 7.54–10.87 | 7.70–15.86 | 3.75–6.58 | 2.84–6.04 |
| 6 | 6.09–9.98 | 7.85–27.99 | 6.63–11.96 | 10.93–25.11 | 4.00–12.01 | 5.68–14.13 |
| 7 | 5.33–12.91 | 9.45–56.61 | 5.56–9.95 | 7.74–13.51 | 3.89–8.77 | 2.86–5.28 |
| 8 | 3.86–8.50 | 7.04–11.14 | 5.56–9.41 | 6.61–9.71 | 4.88–12.13 | 5.21–21.21 |
| 9 | 5.12–8.20 | 7.47–18.35 | 7.81–11.38 | 9.35–12.79 | 3.89–7.34 | 1.58–8.47 |
| 10 | 6.02–10.78 | 7.49–15.05 | 5.82–9.45 | 7.08–9.78 | 3.74–8.07 | 4.38–18.33 |
| 11 | 4.72–10.53 | 8.31–51.80 | 5.98–11.67 | 9.31–12.12 | 3.24–6.95 | 3.09–5.08 |
| 12 | 4.28–9.61 | 7.82–34.60 | 9.45–14.45 | 8.22–13.42 | 4.28–7.97 | 3.23–5.35 |
| 13 | 3.75–8.67 | 6.92–13.16 | 6.58–10.93 | 6.49–9.70 | 1.54–6.26 | 2.79–7.17 |
| 14 | 5.41–9.41 | 7.04–13.14 | 7.75–11.58 | 7.30–10.60 | 4.74–10.96 | 2.53–9.01 |
| 15 | 4.87–8.24 | 9.43–41.63 | 8.45–14.05 | 8.04–11.13 | 3.85–7.10 | 3.79–10.44 |
| 16 | 6.17–10.39 | 6.31–10.63 | 5.32–9.71 | 8.30–12.65 | 5.64–13.00 | 4.40–13.42 |
| 17 | 7.50–16.60 | 7.47–14.73 | 8.49–11.26 | 10.06–29.85 | 3.60–8.29 | 5.20–16.70 |
| 18 | 6.42–10.31 | 8.09–37.94 | 5.59–9.81 | 8.95–13.01 | 3.77–9.58 | 3.23–7.78 |
| 19 | 5.12–8.20 | 8.56–31.65 | 7.39–13.79 | 9.73–12.53 | 3.95–7.70 | 3.99–7.74 |
| 20 | 6.02–10.78 | 9.21–37.95 | 8.17–11.91 | 8.60–12.38 | 4.81–8.31 | 4.36–16.05 |
| Traj. Num. | IGF-Peptide | PKA-Peptide | CDK-Peptide | |||
| ε(r)=4r | GBMV | ε(r)=4r | GBMV | ε(r)=4r | GBMV | |
| 1 | 4.30–8.78 | 2.41–7.66 | 3.20–6.90 | 6.36–9.69 | 5.72–8.02 | 7.10–17.02 |
| 2 | 4.67–8.05 | 4.53–15.74 | 4.68–6.51 | 6.94–13.66 | 6.24–8.94 | 6.74–11.56 |
| 3 | 4.39–7.35 | 4.82–14.13 | 5.22–8.19 | 5.92–8.71 | 5.23–7.59 | 7.85–15.51 |
| 4 | 4.26–7.22 | 5.76–10.04 | 3.85–6.88 | 7.00–16.64 | 4.11–7.58 | 7.26–18.65 |
| 5 | 4.34–9.71 | 1.65–7.28 | 5.66–8.27 | 5.51–10.85 | 5.24–8.47 | 7.79–13.31 |
| 6 | 4.53–7.42 | 5.28–14.59 | 5.23–7.50 | 4.88–9.82 | 4.89–6.78 | 8.26–20.34 |
| 7 | 4.55–8.21 | 5.20–12.34 | 5.30–8.76 | 5.26–9.38 | 5.22–8.96 | 7.78–13.76 |
| 8 | 4.50–8.17 | 6.43–17.10 | 3.24–6.92 | 5.20–10.07 | 5.55–8.53 | 7.86–17.92 |
| 9 | 4.56–8.84 | 5.71–12.60 | 3.91–6.90 | 5.39–8.37 | 4.09–8.18 | 8.32–44.49 |
| 10 | 4.28–9.21 | 4.34–13.01 | 4.19–6.90 | 6.20–14.77 | 5.53–7.96 | 4.37–10.20 |
| 11 | 3.86–7.65 | 1.72–10.38 | 4.47–7.47 | 5.30–19.05 | 5.30–8.59 | 7.85–22.40 |
| 12 | 4.16–6.14 | 3.67–8.12 | 5.11–7.94 | 6.75–15.95 | 5.15–8.69 | 7.93–14.18 |
| 13 | 4.55–7.12 | 6.07–13.13 | 3.33–6.56 | 6.54–22.24 | 4.80–7.99 | 7.63–46.25 |
| 14 | 4.27–7.79 | 2.95–9.97 | 4.65–8.16 | 6.49–8.94 | 5.88–9.28 | 4.65–12.21 |
| 15 | 4.65–8.46 | 3.33–13.53 | 3.31–6.30 | 5.64–9.11 | 5.80–8.39 | 5.90–13.60 |
| 16 | 1.72–6.09 | 6.01–11.67 | 4.40–8.01 | 5.71–8.26 | 5.55–8.54 | 4.80–9.92 |
| 17 | 4.52–6.46 | 6.16–15.21 | 4.05–7.05 | 5.24–15.83 | 6.16–10.50 | 5.82–10.32 |
| 18 | 4.71–8.33 | 6.40–19.77 | 4.53–6.97 | 6.11–10.74 | 5.19–7.73 | 8.81–16.17 |
| 19 | 3.61–6.71 | 1.80–8.83 | 4.49–7.98 | 5.75–8.71 | 5.06–8.23 | 6.51–11.41 |
| 20 | 4.59–9.07 | 5.66–13.04 | 3.20–7.54 | 3.78–12.00 | 5.44–8.23 | 4.39–9.80 |
Bold: RMSD < 6 Å. Bold: RMSD > 12 Å for PTP-Peptide system.
Bold: RMSD < 6 Å. Bold: RMSD > 12 Å for YopH-Peptide system.
Bold: RMSD < 5 Å. Bold: RMSD > 10 Å for PTK-Peptide system.
Bold: RMSD < 5 Å. Bold: RMSD > 10 Å for IGF-Peptide system.
Bold: RMSD < 5 Å. Bold: RMSD > 10 Å for PKA-Peptide system.
Bold: RMSD < 6 Å. Bold: RMSD > 12 Å for CDK-Peptide system.