Binding information for 3btj_ligand_2_9.mol2(FDBF03616)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3btj_ligand_2_9.mol2 | 3btj | 0.851852 | -7.72 | C(C)N1C2=CC=CC[C@H]2[C@@H](C[C@H]1C)N | 14 |
Structure and binding mode of 3btj_ligand_2_9.mol2(FDBF03616)
Important binding residues for 3btj_ligand_2_9.mol2(FDBF03616)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3btj | ASN97 | -0.65 | -1.70 | -2.35 | 1.72 | -0.64 |
| 3btj | ILE100 | -0.77 | -0.72 | -1.49 | 0.77 | -0.72 |
| 3btj | THR161 | -0.82 | -2.12 | -2.94 | 1.47 | -1.47 |
| 3btj | PHE162 | -2.24 | -0.96 | -3.2 | 1.54 | -1.66 |
| 3btj | ILE99 | -0.73 | 0.25 | -0.48 | -0.34 | -0.82 |
| 3btj | ILE100 | -0.66 | 0.29 | -0.37 | -0.15 | -0.52 |
| 3btj | TYR103 | -4.38 | 0.50 | -3.88 | 1.11 | -2.78 |
| 3btj | MET116 | -0.71 | 0.00 | -0.71 | 0.17 | -0.53 |
