Binding information for 3bt9_ligand_4_119.mol2(FDBF03616)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bt9_ligand_4_119.mol2 | 3bt9 | 0.851852 | -8.15 | C(CN1C2=CC=CC[C@H]2[C@@H](C[C@H]1C)N)CC | 16 |
Structure and binding mode of 3bt9_ligand_4_119.mol2(FDBF03616)
Important binding residues for 3bt9_ligand_4_119.mol2(FDBF03616)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bt9 | ASN97 | -0.77 | -1.36 | -2.13 | 1.70 | -0.43 |
| 3bt9 | ILE100 | -0.75 | -0.93 | -1.68 | 1.04 | -0.64 |
| 3bt9 | THR161 | -0.94 | -1.24 | -2.18 | 1.17 | -1.02 |
| 3bt9 | PHE162 | -1.65 | -1.08 | -2.73 | 1.50 | -1.23 |
| 3bt9 | ILE99 | -0.77 | 0.23 | -0.54 | -0.26 | -0.80 |
| 3bt9 | ILE100 | -0.91 | 0.17 | -0.74 | -0.01 | -0.74 |
| 3bt9 | PHE102 | -0.11 | -0.18 | -0.29 | -0.01 | -0.31 |
| 3bt9 | TYR103 | -2.90 | 0.79 | -2.11 | 1.68 | -0.43 |
