Binding information for 1yms_ligand_1_2.mol2(FDBF01380)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1yms_ligand_1_2.mol2 | 1yms | 1 | -6.64 | c1c(c2c(cccc2)cc1)C(=O)N | 13 |
Structure and binding mode of 1yms_ligand_1_2.mol2(FDBF01380)
Important binding residues for 1yms_ligand_1_2.mol2(FDBF01380)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1yms | ASN104 | -0.56 | -3.58 | -4.14 | 1.90 | -2.24 |
| 1yms | ASN132 | 0.76 | -2.99 | -2.23 | 0.85 | -1.38 |
| 1yms | PRO167 | -0.77 | -0.73 | -1.5 | 0.44 | -1.06 |
| 1yms | SER237 | -1.58 | -1.87 | -3.45 | 2.45 | -1.00 |
| 1yms | GLY238 | -1.37 | -1.23 | -2.6 | 0.66 | -1.93 |
