Binding information for 5ct7_ligand_1_1.mol2(FDBF00867)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ct7_ligand_1_1.mol2 | 5ct7 | 1 | -6.23 | c1c(ccnc1)O | 7 |
Structure and binding mode of 5ct7_ligand_1_1.mol2(FDBF00867)
Important binding residues for 5ct7_ligand_1_1.mol2(FDBF00867)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5ct7 | ILE463 | -0.32 | 0.03 | -0.29 | -0.07 | -0.36 |
| 5ct7 | VAL471 | -0.43 | -0.07 | -0.5 | -0.13 | -0.63 |
| 5ct7 | ALA481 | -0.76 | -0.17 | -0.93 | -0.03 | -0.96 |
| 5ct7 | LEU514 | -0.58 | 0.09 | -0.49 | -0.10 | -0.58 |
| 5ct7 | THR529 | -0.41 | 0.08 | -0.33 | 0.00 | -0.33 |
| 5ct7 | TRP531 | -1.68 | -0.74 | -2.42 | 0.48 | -1.94 |
| 5ct7 | CYS532 | -0.60 | -1.75 | -2.35 | 0.76 | -1.59 |
| 5ct7 | PHE595 | -1.16 | 0.28 | -0.88 | 0.16 | -0.72 |
