Binding information for 4k3h_ligand_2_5.mol2(FDBF00647)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k3h_ligand_2_5.mol2 | 4k3h | 1 | -7.28 | c1(ccc(cc1)N(C)C)C | 10 |
Structure and binding mode of 4k3h_ligand_2_5.mol2(FDBF00647)
Important binding residues for 4k3h_ligand_2_5.mol2(FDBF00647)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k3h | ALA33 | -0.32 | 0.07 | -0.25 | -0.29 | -0.53 |
| 4k3h | ASN34 | -2.19 | 0.52 | -1.67 | -0.22 | -1.88 |
| 4k3h | PHE36 | -0.62 | -0.05 | -0.67 | 0.33 | -0.34 |
| 4k3h | PHE49 | -0.13 | -0.06 | -0.19 | -0.16 | -0.35 |
| 4k3h | LEU90 | -0.75 | 0.29 | -0.46 | -0.19 | -0.65 |
| 4k3h | TYR96 | -1.25 | 0.21 | -1.04 | 0.10 | -0.93 |
| 4k3h | ALA46 | -0.54 | -0.17 | -0.71 | -0.05 | -0.76 |
