Binding information for 3bt9_ligand_1_0.mol2(FDBF03616)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bt9_ligand_1_0.mol2 | 3bt9 | 0.851852 | -7.67 | CN1C2=CC=CC[C@H]2[C@@H](C[C@H]1C)N | 13 |
Structure and binding mode of 3bt9_ligand_1_0.mol2(FDBF03616)
Important binding residues for 3bt9_ligand_1_0.mol2(FDBF03616)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bt9 | ASN97 | -0.76 | -1.35 | -2.11 | 1.69 | -0.42 |
| 3bt9 | ILE100 | -0.74 | -0.87 | -1.61 | 0.97 | -0.64 |
| 3bt9 | THR161 | -0.94 | -1.23 | -2.17 | 1.17 | -1.01 |
| 3bt9 | PHE162 | -1.59 | -1.06 | -2.65 | 1.45 | -1.20 |
| 3bt9 | ILE99 | -0.55 | 0.21 | -0.34 | -0.22 | -0.55 |
| 3bt9 | ILE100 | -0.89 | 0.16 | -0.73 | -0.01 | -0.74 |
| 3bt9 | TYR103 | -3.24 | 0.58 | -2.66 | 0.94 | -1.71 |
