Binding information for 4k3h_ligand_1_4.mol2(FDBF00049)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k3h_ligand_1_4.mol2 | 4k3h | 1 | -6.96 | c1ccc(cc1)N(C)C | 9 |
Structure and binding mode of 4k3h_ligand_1_4.mol2(FDBF00049)
Important binding residues for 4k3h_ligand_1_4.mol2(FDBF00049)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k3h | ALA46 | -0.58 | -0.10 | -0.68 | -0.07 | -0.75 |
| 4k3h | ALA33 | -0.28 | 0.08 | -0.2 | -0.31 | -0.51 |
| 4k3h | ASN34 | -2.19 | 0.76 | -1.43 | -0.14 | -1.56 |
| 4k3h | PHE36 | -0.55 | 0.08 | -0.47 | 0.16 | -0.31 |
| 4k3h | LEU90 | -0.71 | 0.27 | -0.44 | 0.07 | -0.37 |
| 4k3h | TYR96 | -1.09 | 0.20 | -0.89 | 0.02 | -0.88 |
