Binding information for 4in9_ligand_3_70.mol2(FDBF01238)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4in9_ligand_3_70.mol2 | 4in9 | 0.820513 | -7.10 | [C@H]1(C[NH2+][C@@H]2[C@@H]1CCCC2)CCNC=O | 14 |
Structure and binding mode of 4in9_ligand_3_70.mol2(FDBF01238)
Important binding residues for 4in9_ligand_3_70.mol2(FDBF01238)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4in9 | ILE114 | -1.00 | -1.17 | -2.17 | 1.50 | -0.67 |
| 4in9 | LEU115 | -1.54 | -0.14 | -1.68 | -0.06 | -1.74 |
| 4in9 | ALA116 | -0.97 | -1.00 | -1.97 | 1.50 | -0.47 |
| 4in9 | THR151 | -0.30 | -0.11 | -0.41 | -0.06 | -0.47 |
| 4in9 | VAL152 | -1.23 | -0.32 | -1.55 | 0.20 | -1.35 |
| 4in9 | HIS155 | -2.16 | -2.77 | -4.93 | 3.38 | -1.54 |
| 4in9 | PRO175 | -1.45 | -1.12 | -2.57 | 1.75 | -0.82 |
| 4in9 | TYR176 | -0.94 | 0.35 | -0.59 | 0.21 | -0.38 |
| 4in9 | TYR177 | -1.30 | -0.29 | -1.59 | 0.41 | -1.18 |
