Binding information for 1kel_ligand_frag_0.mol2(FDBF00779)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1kel_ligand_frag_0.mol2 | 1kel | 1 | -7.14 | c1c(cccc1)N(=O)=O | 9 |
Structure and binding mode of 1kel_ligand_frag_0.mol2(FDBF00779)
Important binding residues for 1kel_ligand_frag_0.mol2(FDBF00779)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1kel | TYR37 | -0.82 | -0.25 | -1.07 | 0.47 | -0.60 |
| 1kel | GLY96 | -1.29 | 0.80 | -0.49 | 0.01 | -0.47 |
| 1kel | SER97 | -0.76 | 0.10 | -0.66 | 0.03 | -0.63 |
| 1kel | TYR33 | -0.93 | -0.44 | -1.37 | 0.48 | -0.89 |
| 1kel | ASN35 | -0.58 | -0.44 | -1.02 | 0.42 | -0.60 |
| 1kel | PHE50 | -1.69 | -0.33 | -2.02 | 0.57 | -1.44 |
| 1kel | TRP101 | -3.66 | 0.55 | -3.11 | 0.73 | -2.38 |
| 1kel | MET106 | -0.37 | 0.70 | 0.33 | -0.66 | -0.33 |
