Binding information for 3ip9_ligand_frag_2.mol2(FDBF00004)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ip9_ligand_frag_2.mol2 | 3ip9 | 1 | -5.97 | CC(=O)O | 4 |
Structure and binding mode of 3ip9_ligand_frag_2.mol2(FDBF00004)
Important binding residues for 3ip9_ligand_frag_2.mol2(FDBF00004)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ip9 | ASN78 | -0.60 | -4.89 | -5.49 | 2.18 | -3.31 |
| 3ip9 | SER79 | 3.06 | -19.95 | -16.89 | 13.40 | -3.49 |
| 3ip9 | ALA101 | -0.32 | -5.88 | -6.2 | 2.92 | -3.28 |
| 3ip9 | THR102 | -0.56 | -2.81 | -3.37 | 1.72 | -1.64 |
| 3ip9 | ASN103 | -0.21 | -3.48 | -3.69 | 3.20 | -0.50 |
| 3ip9 | ARG116 | -0.02 | -6.88 | -6.9 | 6.58 | -0.32 |
| 3ip9 | TYR150 | -1.52 | -1.43 | -2.95 | 2.61 | -0.34 |
| 3ip9 | LEU202 | -0.24 | -0.84 | -1.08 | 0.75 | -0.33 |
