Binding information for 4ibm_ligand_1_1.mol2(FDBF01829)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ibm_ligand_1_1.mol2 | 4ibm | 0.5 | -7.76 | c1(ccccc1)c1cc2cccc[n+]2[nH]1 | 15 |
Structure and binding mode of 4ibm_ligand_1_1.mol2(FDBF01829)
Important binding residues for 4ibm_ligand_1_1.mol2(FDBF01829)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ibm | LEU1002 | -2.67 | 0.13 | -2.54 | -0.06 | -2.60 |
| 4ibm | GLY1003 | -0.96 | -0.37 | -1.33 | 0.57 | -0.76 |
| 4ibm | GLY1005 | -0.43 | 0.01 | -0.42 | -0.06 | -0.49 |
| 4ibm | VAL1010 | -1.13 | 0.03 | -1.1 | -0.23 | -1.33 |
| 4ibm | HIS1081 | -0.52 | -0.14 | -0.66 | 0.07 | -0.59 |
| 4ibm | GLY1082 | -1.34 | -0.63 | -1.97 | 0.39 | -1.58 |
| 4ibm | MET1139 | -0.62 | -0.06 | -0.68 | 0.03 | -0.66 |
| 4ibm | THR1154 | -0.44 | 0.04 | -0.4 | -0.05 | -0.45 |
| 4ibm | ILE1157 | -0.69 | -0.08 | -0.77 | 0.06 | -0.71 |
