Binding information for 4k3h_ligand_1_3.mol2(FDBF00642)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k3h_ligand_1_3.mol2 | 4k3h | 1 | -7.00 | c1ccc(cc1)N(C)C | 9 |
Structure and binding mode of 4k3h_ligand_1_3.mol2(FDBF00642)
Important binding residues for 4k3h_ligand_1_3.mol2(FDBF00642)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k3h | ALA33 | -0.31 | 0.07 | -0.24 | -0.28 | -0.52 |
| 4k3h | ASN34 | -2.12 | 0.50 | -1.62 | -0.26 | -1.87 |
| 4k3h | PHE36 | -0.60 | 0.06 | -0.54 | 0.17 | -0.36 |
| 4k3h | PHE49 | -0.13 | -0.06 | -0.19 | -0.15 | -0.34 |
| 4k3h | LEU90 | -0.75 | 0.29 | -0.46 | -0.19 | -0.65 |
| 4k3h | TYR96 | -1.18 | 0.20 | -0.98 | 0.06 | -0.91 |
| 4k3h | ALA46 | -0.53 | -0.17 | -0.7 | -0.04 | -0.74 |
