Binding information for 3btj_ligand_4_119.mol2(FDBF03616)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3btj_ligand_4_119.mol2 | 3btj | 0.851852 | -8.06 | C(CCC)N1C2=CC=CC[C@H]2[C@@H](C[C@H]1C)N | 16 |
Structure and binding mode of 3btj_ligand_4_119.mol2(FDBF03616)
Important binding residues for 3btj_ligand_4_119.mol2(FDBF03616)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3btj | ASN97 | -0.66 | -1.69 | -2.35 | 1.72 | -0.63 |
| 3btj | ILE100 | -0.77 | -0.74 | -1.51 | 0.79 | -0.71 |
| 3btj | THR161 | -0.82 | -2.13 | -2.95 | 1.47 | -1.48 |
| 3btj | PHE162 | -2.25 | -0.96 | -3.21 | 1.55 | -1.66 |
| 3btj | LEU54 | -0.44 | -0.00 | -0.44 | 0.01 | -0.43 |
| 3btj | ILE99 | -0.93 | 0.24 | -0.69 | -0.36 | -1.06 |
| 3btj | ILE100 | -0.67 | 0.29 | -0.38 | -0.14 | -0.52 |
| 3btj | TYR103 | -4.48 | 0.50 | -3.98 | 1.15 | -2.83 |
| 3btj | MET116 | -1.21 | -0.03 | -1.24 | 0.31 | -0.93 |
| 3btj | LEU119 | -0.71 | 0.18 | -0.53 | -0.23 | -0.77 |
