Binding information for 4r1y_ligand_1_3.mol2(FDBF05801)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4r1y_ligand_1_3.mol2 | 4r1y | 0.935484 | -6.96 | c1(ccccc1)NC(=O)O | 10 |
Structure and binding mode of 4r1y_ligand_1_3.mol2(FDBF05801)
Important binding residues for 4r1y_ligand_1_3.mol2(FDBF05801)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4r1y | ILE1084 | -0.70 | 0.90 | 0.2 | -0.91 | -0.72 |
| 4r1y | VAL1092 | -0.82 | -0.87 | -1.69 | 0.50 | -1.19 |
| 4r1y | CYS1107 | -0.09 | -21.65 | -21.74 | 21.17 | -0.57 |
| 4r1y | ALA1108 | -1.01 | -1.40 | -2.41 | 1.08 | -1.33 |
| 4r1y | LEU1140 | -0.60 | -15.35 | -15.95 | 15.28 | -0.68 |
| 4r1y | LEU1157 | -0.82 | -0.04 | -0.86 | -0.16 | -1.02 |
| 4r1y | TYR1159 | -1.15 | -5.19 | -6.34 | 3.88 | -2.46 |
| 4r1y | MET1160 | -1.21 | -3.27 | -4.48 | 0.67 | -3.81 |
| 4r1y | MET1211 | -1.19 | -2.94 | -4.13 | 2.53 | -1.60 |
