Binding information for 4crd_ligand_3_17.mol2(FDBF04191)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4crd_ligand_3_17.mol2 | 4crd | 0.65812 | -6.86 | c1ccccc1c1c([nH+]c([nH]1)CNC=O)Cl | 16 |
Structure and binding mode of 4crd_ligand_3_17.mol2(FDBF04191)
Important binding residues for 4crd_ligand_3_17.mol2(FDBF04191)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4crd | HIS38 | -0.74 | -1.20 | -1.94 | 1.44 | -0.51 |
| 4crd | ILE151 | -0.78 | -1.58 | -2.36 | 1.40 | -0.96 |
| 4crd | LYS192 | -2.99 | -1.14 | -4.13 | -0.04 | -4.18 |
| 4crd | GLY193 | -1.48 | -3.95 | -5.43 | 2.07 | -3.36 |
| 4crd | ASP194 | -0.55 | 2.27 | 1.72 | -2.39 | -0.66 |
| 4crd | SER195 | -1.02 | -0.17 | -1.19 | 0.30 | -0.90 |
