Binding information for 1g74_ligand.mol2(FDBF01749)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1g74_ligand.mol2 | 1g74 | 0.648649 | -7.96 | C(=O)(O)CCCCCCC/C=C\CCCCCCCC | 21 |
Structure and binding mode of 1g74_ligand.mol2(FDBF01749)
Important binding residues for 1g74_ligand.mol2(FDBF01749)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1g74 | PHE16 | -1.71 | 13.42 | 11.71 | -12.16 | -0.44 |
| 1g74 | VAL32 | -0.16 | 0.94 | 0.78 | -1.25 | -0.47 |
| 1g74 | ALA33 | -1.05 | 1.26 | 0.21 | -1.19 | -0.97 |
| 1g74 | ALA36 | -0.53 | -2.35 | -2.88 | 2.06 | -0.82 |
| 1g74 | LYS37 | -0.12 | -14.16 | -14.28 | 13.92 | -0.36 |
| 1g74 | PRO38 | -0.10 | -3.14 | -3.24 | 2.73 | -0.51 |
| 1g74 | SER55 | 0.90 | -11.71 | -10.81 | 9.57 | -1.24 |
| 1g74 | PHE57 | 0.25 | -5.51 | -5.26 | 4.15 | -1.11 |
| 1g74 | ASN59 | -0.12 | -1.99 | -2.11 | 1.76 | -0.35 |
| 1g74 | VAL75 | -0.91 | -0.59 | -1.5 | 0.26 | -1.24 |
| 1g74 | ARG78 | -0.53 | -2.19 | -2.72 | 2.18 | -0.53 |
| 1g74 | ILE104 | -0.76 | -0.26 | -1.02 | 0.10 | -0.93 |
| 1g74 | VAL115 | -0.91 | -0.15 | -1.06 | -0.05 | -1.11 |
