Binding information for 4msk_ligand_1_0.mol2(FDBF00661)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4msk_ligand_1_0.mol2 | 4msk | 1 | -7.72 | Cc1[nH]c(=O)c2ccccc2n1 | 12 |
Structure and binding mode of 4msk_ligand_1_0.mol2(FDBF00661)
Important binding residues for 4msk_ligand_1_0.mol2(FDBF00661)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4msk | HIS1184 | -1.19 | -0.35 | -1.54 | 0.07 | -1.47 |
| 4msk | GLY1185 | -0.88 | -3.86 | -4.74 | 2.04 | -2.70 |
| 4msk | TYR1203 | -0.41 | -0.10 | -0.51 | 0.15 | -0.36 |
| 4msk | TYR1213 | -2.50 | 0.17 | -2.33 | 0.09 | -2.24 |
| 4msk | PHE1214 | -1.23 | -0.35 | -1.58 | 0.92 | -0.65 |
| 4msk | LYS1220 | -1.45 | -0.76 | -2.21 | 0.99 | -1.22 |
| 4msk | SER1221 | -0.96 | -3.95 | -4.91 | 3.61 | -1.30 |
| 4msk | TYR1224 | -3.28 | -0.03 | -3.31 | 0.95 | -2.36 |
