Binding information for 4gdy_ligand_1_1.mol2(FDBF00132)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gdy_ligand_1_1.mol2 | 4gdy | 0.857143 | -6.71 | Cc1ccnc(c1O)C | 9 |
Structure and binding mode of 4gdy_ligand_1_1.mol2(FDBF00132)
Important binding residues for 4gdy_ligand_1_1.mol2(FDBF00132)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gdy | LEU121 | -0.42 | -0.01 | -0.43 | 0.03 | -0.41 |
| 4gdy | TYR142 | -3.05 | -0.19 | -3.24 | 1.06 | -2.18 |
| 4gdy | PRO232 | -0.88 | -0.28 | -1.16 | 0.28 | -0.88 |
