Binding information for 1yqj_ligand.mol2(FDBF01829)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1yqj_ligand.mol2 | 1yqj | 0.523179 | -11.32 | c1(nnc(c(c2ccncc2)c1)c1cc2c(cc1)cccc2)N1C[C@H](Cc2ccccc2)[NH2+]CC1 | 36 |
Structure and binding mode of 1yqj_ligand.mol2(FDBF01829)
Important binding residues for 1yqj_ligand.mol2(FDBF01829)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1yqj | TYR35 | -4.53 | 0.72 | -3.81 | 0.13 | -3.67 |
| 1yqj | VAL38 | -1.16 | 0.44 | -0.72 | -0.35 | -1.07 |
| 1yqj | VAL50 | -0.12 | 0.12 | 0 | -0.33 | -0.33 |
| 1yqj | ALA51 | -1.63 | -0.26 | -1.89 | 0.26 | -1.63 |
| 1yqj | VAL52 | -0.57 | -0.05 | -0.62 | 0.26 | -0.36 |
| 1yqj | LYS53 | -2.67 | 9.02 | 6.35 | -7.24 | -0.89 |
| 1yqj | LEU75 | -0.57 | -10.31 | -10.88 | 10.43 | -0.45 |
| 1yqj | LEU86 | -0.52 | 0.31 | -0.21 | -0.21 | -0.42 |
| 1yqj | LEU104 | -0.93 | -0.07 | -1 | 0.29 | -0.71 |
| 1yqj | VAL105 | -0.75 | -0.22 | -0.97 | -0.05 | -1.02 |
| 1yqj | THR106 | -2.12 | -0.15 | -2.27 | -0.02 | -2.29 |
| 1yqj | LEU108 | -0.98 | -0.58 | -1.56 | -0.24 | -1.80 |
| 1yqj | MET109 | -0.83 | -1.50 | -2.33 | 1.30 | -1.03 |
| 1yqj | ALA111 | -1.18 | -0.29 | -1.47 | -0.42 | -1.89 |
| 1yqj | SER154 | 0.48 | -6.43 | -5.95 | 4.30 | -1.65 |
| 1yqj | ASN155 | -0.71 | -4.85 | -5.56 | 4.86 | -0.71 |
| 1yqj | ALA157 | -0.60 | 0.61 | 0.01 | -0.65 | -0.64 |
