| CXCR4/CVX15 | |||||||||||||
| Group ID | Model | TM backbone RMSD | Fraction TM superimposed | ECL2 backbone RMSD | Protein Z-score | Pocket residue RMSD | TM pocket residue RMSD | TM2 rotation | Fraction predicted pocket area | Ligand heavy atom RMSD | Atom residue contacts | Contact strength | Ligand Z-score |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| UMich-Zhang | 5 | 2.88 (204) | 53 % (1.08) | 8.19 (16) | 1.04 | 6.73 (26) | 4.11 (12) | 58.8, 57.5 | 26.0 % | 8.88 | 7 (4) / 181 (26) | 11.64 (6 %) | 2.4 |
| COH-Vaidehi | 4 | 4.99 (204) | 49 % (1.03) | 9.3 (16) | -0.93 | 9.05 (26) | 5.19 (12) | 0., 4.4 | 37.0 % | 15.61 | 11 (1) / 181 (26) | 12.96 (7 %) | 1.92 |
| COH-Vaidehi | 3 | 4.99 (204) | 49 % (1.03) | 9.3 (16) | -0.93 | 9.2 (26) | 5.37 (12) | 0., 4.4 | 34.0 % | 13.9 | 6 (5) / 181 (26) | 9.51 (5 %) | 1.52 |
| UMich-Zhang | 4 | 3.22 (204) | 51 % (1.01) | 8.73 (16) | 0.6 | 7.31 (26) | 5.25 (12) | 66., 65.1 | 35.0 % | 17.06 | 8 (5) / 181 (26) | 10.43 (6 %) | 1.34 |
| UMich-Zhang | 1 | 2.82 (204) | 60 % (1.18) | 6.78 (16) | 1.54 | 6.4 (26) | 3.66 (12) | 73.1, 67.3 | 41.0 % | 10.53 | 6 (1) / 181 (26) | 5.49 (3 %) | 1.21 |
| MolLife | 2 | 3.88 (149) | 32 % (1.56) | 9.96 (16) | -0.29 | 5.78 (25) | 3.84 (12) | 60.6, 92.3 | 43.0 % | 11.85 | 4 (1) / 181 (26) | 6.14 (3 %) | 1.18 |
| MolLife | 5 | 4.09 (149) | 27 % (1.37) | 8.46 (16) | 0.03 | 5.7 (25) | 4.62 (12) | 63., 84.8 | 39.0 % | 14.2 | 4 (4) / 181 (26) | 5.87 (3 %) | 0.89 |
| UMich-Zhang | 2 | 2.82 (204) | 60 % (1.19) | 6.64 (16) | 1.59 | 6.42 (26) | 3.68 (12) | 74., 60. | 39.0 % | 11.87 | 3 (1) / 181 (26) | 4.36 (2 %) | 0.88 |
| COH-Vaidehi | 1 | 4.99 (204) | 49 % (1.03) | 9.3 (16) | -0.93 | 9.16 (26) | 5.34 (12) | 0., 4.4 | 36.0 % | 12.73 | 2 (1) / 181 (26) | 4.76 (3 %) | 0.86 |
| QUB | 1 | 3.08 (204) | 63 % (1.03) | 10.37 (16) | 0.19 | 6.53 (25) | 3.41 (12) | 95.6, 98.4 | 34.0 % | 12.71 | 3 (3) / 181 (26) | 4.71 (3 %) | 0.85 |
| Evotec | 4 | 3.58 (204) | 56 % (1.2) | 11.06 (16) | -0.42 | 9.64 (26) | 5.23 (12) | 14.8, 3.3 | 35.0 % | 11.64 | 4 (2) / 181 (26) | 3.98 (2 %) | 0.84 |
| Evotec | 3 | 3.62 (204) | 56 % (1.2) | 10.87 (16) | -0.39 | 9.63 (26) | 5.25 (12) | 14.6, 2.8 | 32.0 % | 11.39 | 4 (2) / 181 (26) | 3.61 (2 %) | 0.81 |
| MolLife | 1 | 3.68 (149) | 37 % (1.44) | 8.89 (16) | 0.2 | 5.17 (25) | 3.86 (12) | 53.8, 76. | 36.0 % | 10.01 | 0 (0) / 181 (26) | 2.44 (1 %) | 0.76 |
| UMich-Zhang | 3 | 2.86 (204) | 59 % (1.15) | 7.91 (16) | 1.15 | 6.84 (26) | 3.91 (12) | 74.4, 59.6 | 26.0 % | 12.71 | 2 (2) / 181 (26) | 3.98 (2 %) | 0.73 |
| Evotec | 1 | 3.54 (204) | 56 % (1.2) | 12.03 (16) | -0.7 | 10.1 (26) | 4.46 (12) | 14.8, 3.3 | 28.0 % | 11.71 | 3 (3) / 181 (26) | 3.22 (2 %) | 0.71 |
| Evotec | 2 | 3.58 (204) | 56 % (1.2) | 11.83 (16) | -0.67 | 10.08 (26) | 5.75 (12) | 14.8, 3.3 | 42.0 % | 9.96 | 0 (0) / 181 (26) | 1.57 (1 %) | 0.62 |
| UNC | 1 | 2.81 (204) | 64 % (1.1) | 9.7 (16) | 0.61 | 8.2 (26) | 3.48 (12) | 78.5, 74.1 | 9.0 % | 13.82 | 1 (1) / 181 (26) | 2.7 (1 %) | 0.4 |
| COH-Vaidehi | 5 | 4.99 (204) | 49 % (1.03) | 9.3 (16) | -0.93 | 9.3 (26) | 5.29 (12) | 0., 4.4 | 32.0 % | 14.79 | 2 (1) / 181 (26) | 2.55 (1 %) | 0.27 |
| UNC | 3 | 2.83 (204) | 64 % (1.09) | 9.7 (16) | 0.59 | 8.25 (26) | 3.46 (12) | 78.5, 74.1 | 11.0 % | 13.77 | 1 (1) / 181 (26) | 1.9 (1 %) | 0.27 |
| RHUL | 3 | 2.84 (204) | 60 % (1.05) | 10.89 (16) | 0.2 | 6.99 (26) | 3.75 (12) | 75.4, 77. | 10.0 % | 14.26 | 2 (1) / 181 (26) | 2.01 (1 %) | 0.24 |
| Evotec | 5 | 3.53 (204) | 56 % (1.2) | 11.1 (16) | -0.4 | 9.69 (26) | 5.37 (12) | 14.8, 3.3 | 28.0 % | 11.56 | 0 (0) / 181 (26) | 0. (0 %) | 0.19 |
| UNC | 4 | 2.84 (204) | 64 % (1.1) | 9.76 (16) | 0.57 | 7.99 (26) | 3.5 (12) | 78.5, 74.1 | 10.0 % | 13.75 | 0 (0) / 181 (26) | 1.1 (1 %) | 0.14 |
| Stockholm | 4 | 2.97 (204) | 65 % (1.06) | 11.65 (16) | -0.15 | 7.09 (25) | 3.03 (12) | 10.5, 4.9 | 13.0 % | 14.48 | 1 (1) / 181 (26) | 1.36 (1 %) | 0.11 |
| Stockholm | 3 | 2.97 (204) | 65 % (1.06) | 11.65 (16) | -0.15 | 7.09 (25) | 3.03 (12) | 10.5, 4.9 | 12.0 % | 16.35 | 2 (1) / 181 (26) | 2.35 (1 %) | 0.07 |
| Caltech | 1 | 4.65 (204) | 23 % (1.38) | 13.24 (16) | -1.94 | 8.04 (26) | 4.78 (12) | 25.4, 38.5 | 11.0 % | 13.32 | 0 (0) / 181 (26) | 0. (0 %) | 0 |
| UNC | 5 | 2.8 (204) | 64 % (1.1) | 9.7 (16) | 0.62 | 8.31 (26) | 3.51 (12) | 78.5, 74.3 | 6.0 % | 13.33 | 0 (0) / 181 (26) | 0. (0 %) | 0 |
| Stockholm | 2 | 2.97 (204) | 65 % (1.06) | 8.97 (16) | 0.72 | 6.28 (25) | 3.04 (12) | 10.5, 4.9 | 9.0 % | 13.51 | 0 (0) / 181 (26) | 0. (0 %) | -0.02 |
| GaTech | 4 | 3.48 (204) | 58 % (1.2) | 12.67 (16) | -0.86 | 10.72 (26) | 4.27 (12) | 13.2, 14.2 | 38.0 % | 15.25 | 0 (0) / 181 (26) | 1.01 (1 %) | -0.03 |
| UNC | 2 | 2.79 (204) | 64 % (1.1) | 9.62 (16) | 0.64 | 8.2 (26) | 3.53 (12) | 78.5, 74.3 | 4.0 % | 13.67 | 0 (0) / 181 (26) | 0. (0 %) | -0.03 |
| GaTech | 3 | 3.46 (204) | 58 % (1.21) | 12.55 (16) | -0.81 | 10.74 (26) | 4.26 (12) | 1.9, 16.3 | 42.0 % | 15.03 | 0 (0) / 181 (26) | 0.85 (0 %) | -0.04 |
| GaTech | 1 | 3.47 (204) | 57 % (1.22) | 12.73 (16) | -0.87 | 10.73 (26) | 4.29 (12) | 3.6, 21. | 36.0 % | 15.1 | 0 (0) / 181 (26) | 0.79 (0 %) | -0.05 |
| MolLife | 3 | 4.15 (149) | 29 % (1.53) | 11.02 (16) | -0.84 | 6.17 (25) | 4.27 (12) | 51.2, 83.7 | 43.0 % | 14.34 | 0 (0) / 181 (26) | 0. (0 %) | -0.11 |
| Helsinki-Xhaard | 1 | 2.82 (204) | 62 % (1.07) | 10.5 (16) | 0.34 | 7.22 (26) | 4.56 (12) | 66.6, 75.5 | 11.0 % | 14.37 | 0 (0) / 181 (26) | 0. (0 %) | -0.11 |
| Caltech | 4 | 5. (204) | 19 % (1.49) | 13.65 (16) | -2.34 | 8.99 (26) | 5.66 (12) | 50.4, 39.4 | 5.0 % | 19.03 | 1 (1) / 181 (26) | 2.85 (2 %) | -0.12 |
| UMich-Pogozheva | 1 | 2.53 (204) | 64 % (1.) | 9.53 (16) | 0.88 | 6.03 (26) | 3.41 (12) | -0.8, -20.1 | 11.0 % | 14.54 | 0 (0) / 181 (26) | 0. (0 %) | -0.13 |
| UMich-Lomize | 1 | 2.83 (204) | 65 % (1.12) | 10.59 (16) | 0.31 | 7.01 (26) | 3.9 (12) | -2.6, -13.8 | 8.0 % | 14.56 | 0 (0) / 181 (26) | 0. (0 %) | -0.13 |
| GaTech | 2 | 3.48 (204) | 58 % (1.23) | 12.65 (16) | -0.85 | 10.75 (26) | 4.17 (12) | 1.8, 14.1 | 41.0 % | 15.8 | 0 (0) / 181 (26) | 0.67 (0 %) | -0.15 |
| QUB | 2 | 3.07 (204) | 63 % (1.03) | 10.36 (16) | 0.2 | 6.46 (25) | 3.13 (12) | 96.3, 96.8 | 35.0 % | 18.03 | 1 (1) / 181 (26) | 1.72 (1 %) | -0.21 |
| Caltech | 2 | 4.72 (204) | 28 % (1.49) | 13.44 (16) | -2.05 | 7.76 (26) | 4.12 (12) | 28.9, 51.9 | 20.0 % | 15.48 | 0 (0) / 181 (26) | 0. (0 %) | -0.23 |
| PharmaDesign | 1 | 3.08 (204) | 65 % (1.03) | 6.61 (16) | 1.4 | 5.01 (25) | 2.95 (12) | 30.4, 74.4 | 49.0 % | 16.19 | 0 (0) / 181 (26) | 0.31 (0 %) | -0.25 |
| COH-Vaidehi | 2 | 5.72 (204) | 23 % (1.36) | 11.99 (16) | -2.35 | 9.55 (26) | 6.19 (12) | 56.6, -3.8 | 31.0 % | 17.44 | 1 (1) / 181 (26) | 1.04 (1 %) | -0.26 |
| RHUL | 2 | 2.84 (204) | 60 % (1.05) | 10.89 (16) | 0.2 | 6.99 (26) | 3.75 (12) | 75.4, 77. | 3.0 % | 17.59 | 0 (0) / 181 (26) | 0.96 (1 %) | -0.29 |
| Stockholm | 5 | 2.97 (204) | 65 % (1.06) | 8.97 (16) | 0.72 | 6.28 (25) | 3.04 (12) | 10.5, 4.9 | 8.0 % | 16.83 | 0 (0) / 181 (26) | 0. (0 %) | -0.37 |
| MolLife | 4 | 3.8 (149) | 33 % (1.5) | 9.65 (16) | -0.13 | 5.52 (25) | 3.39 (12) | 60.4, 86.5 | 22.0 % | 18.03 | 0 (0) / 181 (26) | 0.75 (0 %) | -0.37 |
| Caltech | 5 | 4.28 (204) | 22 % (1.47) | 11.49 (16) | -1.1 | 7.48 (26) | 4.21 (12) | 59.3, 21.1 | 7.0 % | 18.96 | 0 (0) / 181 (26) | 0.38 (0 %) | -0.53 |
| Caltech | 3 | 5.01 (204) | 22 % (1.39) | 10.17 (16) | -1.22 | 7.62 (26) | 4.94 (12) | 49.3, 11.9 | 11.0 % | 18.55 | 0 (0) / 181 (26) | 0. (0 %) | -0.55 |
| Soochow | 5 | 3.79 (204) | 57 % (1.04) | 9.53 (16) | -0.08 | 8.86 (26) | 3.93 (12) | 4.8, -1.7 | 4.0 % | 20.17 | 0 (0) / 181 (26) | 0.96 (1 %) | -0.56 |
| Soochow | 5 | 3.79 (204) | 57 % (1.04) | 9.53 (16) | -0.08 | 8.86 (26) | 3.93 (12) | 4.8, -1.7 | 4.0 % | 20.17 | 0 (0) / 181 (26) | 0.96 (1 %) | -0.56 |
| Soochow | 1 | 3.79 (204) | 57 % (1.04) | 9.53 (16) | -0.08 | 8.86 (26) | 3.93 (12) | 4.8, -1.7 | 2.0 % | 21.59 | 0 (0) / 181 (26) | 0. (0 %) | -0.87 |
| Soochow | 1 | 3.79 (204) | 57 % (1.04) | 9.53 (16) | -0.08 | 8.86 (26) | 3.93 (12) | 4.8, -1.7 | 2.0 % | 21.59 | 0 (0) / 181 (26) | 0. (0 %) | -0.87 |
| RHUL | 1 | 2.84 (204) | 60 % (1.05) | 10.89 (16) | 0.2 | 6.99 (26) | 3.75 (12) | 75.4, 77. | 2.0 % | 22.2 | 0 (0) / 181 (26) | 0. (0 %) | -0.93 |
| Stockholm | 1 | 2.97 (204) | 65 % (1.06) | 8.97 (16) | 0.72 | 6.28 (25) | 3.04 (12) | 10.5, 4.9 | 5.0 % | 23.19 | 0 (0) / 181 (26) | 0. (0 %) | -1.04 |
| RHUL | 4 | 2.84 (204) | 60 % (1.05) | 10.89 (16) | 0.2 | 6.99 (26) | 3.75 (12) | 75.4, 77. | 4.0 % | 24.38 | 0 (0) / 181 (26) | 0. (0 %) | -1.16 |
| RHUL | 5 | 2.84 (204) | 60 % (1.05) | 10.89 (16) | 0.2 | 6.99 (26) | 3.75 (12) | 75.4, 77. | 5.0 % | 25.26 | 0 (0) / 181 (26) | 0. (0 %) | -1.25 |
| Soochow | 4 | 3.79 (204) | 57 % (1.04) | 9.53 (16) | -0.08 | 8.86 (26) | 3.93 (12) | 4.8, -1.7 | 3.0 % | 25.48 | 0 (0) / 181 (26) | 0. (0 %) | -1.28 |
| Soochow | 4 | 3.79 (204) | 57 % (1.04) | 9.53 (16) | -0.08 | 8.86 (26) | 3.93 (12) | 4.8, -1.7 | 3.0 % | 25.48 | 0 (0) / 181 (26) | 0. (0 %) | -1.28 |
| Soochow | 2 | 3.79 (204) | 57 % (1.04) | 9.53 (16) | -0.08 | 8.86 (26) | 3.93 (12) | 4.8, -1.7 | 3.0 % | 26.07 | 0 (0) / 181 (26) | 0. (0 %) | -1.34 |
| Soochow | 2 | 3.79 (204) | 57 % (1.04) | 9.53 (16) | -0.08 | 8.86 (26) | 3.93 (12) | 4.8, -1.7 | 3.0 % | 26.07 | 0 (0) / 181 (26) | 0. (0 %) | -1.34 |
| Soochow | 3 | 3.79 (204) | 57 % (1.04) | 9.53 (16) | -0.08 | 8.86 (26) | 3.93 (12) | 4.8, -1.7 | 2.0 % | 26.56 | 0 (0) / 181 (26) | 0. (0 %) | -1.39 |
| Soochow | 3 | 3.79 (204) | 57 % (1.04) | 9.53 (16) | -0.08 | 8.86 (26) | 3.93 (12) | 4.8, -1.7 | 2.0 % | 26.56 | 0 (0) / 181 (26) | 0. (0 %) | -1.39 |