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