Binding information for 4y29_ligand.mol2(FDBF06777)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4y29_ligand.mol2 | 4y29 | 0.513369 | -8.65 | c1c2c(cc3c1OCO3)ccc1c2N(Cc2c1ccc(c2OC)OC)C | 27 |
Structure and binding mode of 4y29_ligand.mol2(FDBF06777)
Important binding residues for 4y29_ligand.mol2(FDBF06777)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4y29 | ILE281 | -1.32 | 0.05 | -1.27 | -0.09 | -1.36 |
| 4y29 | PHE282 | -1.64 | -0.12 | -1.76 | 0.28 | -1.48 |
| 4y29 | GLY284 | -0.17 | -0.31 | -0.48 | -0.02 | -0.50 |
| 4y29 | ARG288 | -2.10 | -0.58 | -2.68 | 1.24 | -1.44 |
| 4y29 | SER289 | -1.00 | -0.95 | -1.95 | 1.52 | -0.42 |
| 4y29 | ILE326 | -0.43 | 0.34 | -0.09 | -0.34 | -0.44 |
| 4y29 | LEU330 | -1.88 | -0.10 | -1.98 | -0.14 | -2.12 |
| 4y29 | LEU333 | -0.56 | -0.71 | -1.27 | 0.80 | -0.46 |
| 4y29 | VAL339 | -0.98 | -0.32 | -1.3 | 0.49 | -0.81 |
| 4y29 | ILE341 | -1.29 | 0.19 | -1.1 | 0.12 | -0.97 |
| 4y29 | LEU353 | -1.23 | -0.20 | -1.43 | 0.29 | -1.14 |
| 4y29 | PHE360 | -0.92 | -0.95 | -1.87 | 1.02 | -0.85 |
| 4y29 | PHE363 | -1.55 | 0.10 | -1.45 | -0.03 | -1.48 |
| 4y29 | MET364 | -2.84 | 0.73 | -2.11 | 0.13 | -1.98 |
