Binding information for 4d2s_ligand_2_9.mol2(FDBF06919)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4d2s_ligand_2_9.mol2 | 4d2s | 0.727273 | -7.49 | n1c(nccc1)Nc1ccccc1 | 13 |
Structure and binding mode of 4d2s_ligand_2_9.mol2(FDBF06919)
Important binding residues for 4d2s_ligand_2_9.mol2(FDBF06919)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4d2s | ILE531 | -2.11 | 0.11 | -2 | -0.13 | -2.14 |
| 4d2s | VAL539 | -0.58 | 0.11 | -0.47 | -0.24 | -0.72 |
| 4d2s | ALA551 | -0.65 | -0.12 | -0.77 | 0.10 | -0.68 |
| 4d2s | CYS604 | -1.06 | -1.34 | -2.4 | 0.72 | -1.68 |
| 4d2s | GLY605 | -0.80 | -4.52 | -5.32 | 2.60 | -2.73 |
| 4d2s | ASN606 | -0.93 | -0.20 | -1.13 | 0.73 | -0.40 |
| 4d2s | ILE607 | -1.60 | -0.51 | -2.11 | 0.07 | -2.04 |
| 4d2s | LEU654 | -1.59 | -0.29 | -1.88 | 0.09 | -1.79 |
| 4d2s | ILE663 | -0.36 | -0.06 | -0.42 | 0.02 | -0.39 |
