Binding information for 1yt7_ligand_3_200.mol2(FDBF02965)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1yt7_ligand_3_200.mol2 | 1yt7 | 0.4 | -6.58 | C(C(C)(C)C)Cc1nnco1 | 11 |
Structure and binding mode of 1yt7_ligand_3_200.mol2(FDBF02965)
Important binding residues for 1yt7_ligand_3_200.mol2(FDBF02965)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1yt7 | CYS25 | -0.31 | -0.09 | -0.4 | 0.08 | -0.32 |
| 1yt7 | TRP26 | -0.60 | -0.06 | -0.66 | 0.17 | -0.48 |
| 1yt7 | GLY65 | -0.86 | -0.24 | -1.1 | 0.57 | -0.53 |
| 1yt7 | TYR67 | -2.10 | 0.19 | -1.91 | 0.55 | -1.37 |
| 1yt7 | MET68 | -0.69 | -0.03 | -0.72 | 0.30 | -0.42 |
| 1yt7 | LEU160 | -0.84 | 0.08 | -0.76 | 0.42 | -0.34 |
| 1yt7 | ASN161 | -0.86 | 0.15 | -0.71 | 0.10 | -0.62 |
| 1yt7 | HIS162 | -0.93 | -0.03 | -0.96 | 0.17 | -0.79 |
