Binding information for 3iad_ligand_frag_0.mol2(FDBF00779)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3iad_ligand_frag_0.mol2 | 3iad | 1 | -7.03 | c1cc(ccc1)N(=O)=O | 9 |
Structure and binding mode of 3iad_ligand_frag_0.mol2(FDBF00779)
Important binding residues for 3iad_ligand_frag_0.mol2(FDBF00779)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3iad | ILE502 | -0.51 | 0.27 | -0.24 | -0.32 | -0.56 |
| 3iad | PHE506 | -0.73 | -0.86 | -1.59 | 1.10 | -0.49 |
| 3iad | MET523 | -0.86 | 0.10 | -0.76 | -0.00 | -0.76 |
| 3iad | GLN535 | -1.00 | 0.17 | -0.83 | 0.23 | -0.60 |
| 3iad | GLY537 | -0.15 | -0.24 | -0.39 | 0.07 | -0.32 |
| 3iad | PHE538 | -1.85 | -0.77 | -2.62 | 0.58 | -2.04 |
| 3iad | VAL596 | -0.54 | 0.25 | -0.29 | -0.19 | -0.47 |
| 3iad | PHE599 | -1.78 | -0.14 | -1.92 | 0.71 | -1.21 |
| 3iad | ILE600 | -0.65 | -0.21 | -0.86 | 0.23 | -0.63 |
