Binding information for 4kp0_ligand_2_9.mol2(FDBF00362)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kp0_ligand_2_9.mol2 | 4kp0 | 0.844444 | -5.93 | S(C)c1[nH+]c2ccccc2[nH]1 | 11 |
Structure and binding mode of 4kp0_ligand_2_9.mol2(FDBF00362)
Important binding residues for 4kp0_ligand_2_9.mol2(FDBF00362)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kp0 | HIS57 | -2.43 | -0.89 | -3.32 | 1.85 | -1.47 |
| 4kp0 | LEU99 | -0.68 | 0.18 | -0.5 | -0.04 | -0.54 |
| 4kp0 | TYR215 | -0.60 | -0.38 | -0.98 | 0.52 | -0.46 |
