Binding information for 3btj_ligand_1_0.mol2(FDBF03616)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3btj_ligand_1_0.mol2 | 3btj | 0.851852 | -7.53 | CN1C2=CC=CC[C@H]2[C@@H](C[C@H]1C)N | 13 |
Structure and binding mode of 3btj_ligand_1_0.mol2(FDBF03616)
Important binding residues for 3btj_ligand_1_0.mol2(FDBF03616)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3btj | ASN97 | -0.65 | -1.72 | -2.37 | 1.73 | -0.65 |
| 3btj | ILE100 | -0.76 | -0.62 | -1.38 | 0.67 | -0.71 |
| 3btj | THR161 | -0.82 | -2.13 | -2.95 | 1.47 | -1.48 |
| 3btj | PHE162 | -2.22 | -0.95 | -3.17 | 1.51 | -1.65 |
| 3btj | ILE99 | -0.54 | 0.24 | -0.3 | -0.30 | -0.60 |
| 3btj | ILE100 | -0.65 | 0.28 | -0.37 | -0.14 | -0.51 |
| 3btj | TYR103 | -4.19 | 0.50 | -3.69 | 1.07 | -2.62 |
| 3btj | MET116 | -0.49 | 0.02 | -0.47 | 0.12 | -0.35 |
