Binding information for 3btj_ligand_3_44.mol2(FDBF03616)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3btj_ligand_3_44.mol2 | 3btj | 0.851852 | -7.89 | C(CC)N1C2=CC=CC[C@H]2[C@@H](C[C@H]1C)N | 15 |
Structure and binding mode of 3btj_ligand_3_44.mol2(FDBF03616)
Important binding residues for 3btj_ligand_3_44.mol2(FDBF03616)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3btj | ASN97 | -0.65 | -1.71 | -2.36 | 1.73 | -0.63 |
| 3btj | ILE100 | -0.77 | -0.71 | -1.48 | 0.76 | -0.72 |
| 3btj | THR161 | -0.82 | -2.12 | -2.94 | 1.47 | -1.48 |
| 3btj | PHE162 | -2.25 | -0.96 | -3.21 | 1.55 | -1.67 |
| 3btj | ILE99 | -0.83 | 0.25 | -0.58 | -0.36 | -0.94 |
| 3btj | ILE100 | -0.67 | 0.29 | -0.38 | -0.15 | -0.52 |
| 3btj | TYR103 | -4.45 | 0.50 | -3.95 | 1.13 | -2.82 |
| 3btj | MET116 | -0.96 | -0.00 | -0.96 | 0.25 | -0.71 |
| 3btj | LEU119 | -0.29 | 0.16 | -0.13 | -0.22 | -0.34 |
