Binding information for 3bt9_ligand_3_44.mol2(FDBF03616)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bt9_ligand_3_44.mol2 | 3bt9 | 0.851852 | -7.97 | C(CN1C2=CC=CC[C@H]2[C@@H](C[C@H]1C)N)C | 15 |
Structure and binding mode of 3bt9_ligand_3_44.mol2(FDBF03616)
Important binding residues for 3bt9_ligand_3_44.mol2(FDBF03616)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bt9 | ASN97 | -0.77 | -1.34 | -2.11 | 1.69 | -0.41 |
| 3bt9 | ILE100 | -0.75 | -0.92 | -1.67 | 1.02 | -0.65 |
| 3bt9 | THR161 | -0.94 | -1.24 | -2.18 | 1.17 | -1.01 |
| 3bt9 | PHE162 | -1.65 | -1.08 | -2.73 | 1.50 | -1.23 |
| 3bt9 | ILE99 | -0.70 | 0.23 | -0.47 | -0.25 | -0.72 |
| 3bt9 | ILE100 | -0.90 | 0.17 | -0.73 | -0.01 | -0.74 |
| 3bt9 | TYR103 | -2.78 | 0.74 | -2.04 | 1.49 | -0.55 |
