Binding information for 4r1y_ligand_3_185.mol2(FDBF00808)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4r1y_ligand_3_185.mol2 | 4r1y | 1 | -5.73 | C(OC(=O)N)CC | 7 |
Structure and binding mode of 4r1y_ligand_3_185.mol2(FDBF00808)
Important binding residues for 4r1y_ligand_3_185.mol2(FDBF00808)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4r1y | ILE1084 | -1.24 | -0.24 | -1.48 | 0.60 | -0.88 |
| 4r1y | VAL1092 | -0.29 | -0.03 | -0.32 | -0.04 | -0.36 |
| 4r1y | ALA1108 | -0.47 | -0.10 | -0.57 | 0.03 | -0.55 |
| 4r1y | TYR1159 | -1.84 | -1.85 | -3.69 | 1.26 | -2.43 |
| 4r1y | MET1160 | -0.93 | -2.80 | -3.73 | 1.86 | -1.87 |
| 4r1y | LYS1161 | -0.82 | -0.12 | -0.94 | 0.61 | -0.33 |
| 4r1y | GLY1163 | -0.36 | 0.20 | -0.16 | -0.23 | -0.39 |
| 4r1y | MET1211 | -0.50 | -0.01 | -0.51 | 0.02 | -0.48 |
