Binding information for 3bt9_ligand_2_9.mol2(FDBF03616)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bt9_ligand_2_9.mol2 | 3bt9 | 0.851852 | -7.82 | CCN1C2=CC=CC[C@H]2[C@@H](C[C@H]1C)N | 14 |
Structure and binding mode of 3bt9_ligand_2_9.mol2(FDBF03616)
Important binding residues for 3bt9_ligand_2_9.mol2(FDBF03616)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bt9 | ASN97 | -0.77 | -1.32 | -2.09 | 1.68 | -0.41 |
| 3bt9 | ILE100 | -0.74 | -0.94 | -1.68 | 1.04 | -0.64 |
| 3bt9 | THR161 | -0.94 | -1.23 | -2.17 | 1.16 | -1.01 |
| 3bt9 | PHE162 | -1.63 | -1.08 | -2.71 | 1.49 | -1.22 |
| 3bt9 | ILE99 | -0.65 | 0.22 | -0.43 | -0.23 | -0.65 |
| 3bt9 | ILE100 | -0.90 | 0.17 | -0.73 | -0.01 | -0.74 |
| 3bt9 | TYR103 | -2.93 | 0.71 | -2.22 | 1.17 | -1.05 |
