Binding information for 1nlp_ligand_frag_0.mol2(FDBF02355)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1nlp_ligand_frag_0.mol2 | 1nlp | 0.804598 | -6.13 | C(=O)(N1CCc2c(C1)cccc2)C | 13 |
Structure and binding mode of 1nlp_ligand_frag_0.mol2(FDBF02355)
Important binding residues for 1nlp_ligand_frag_0.mol2(FDBF02355)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1nlp | THR20 | -0.38 | -0.27 | -0.65 | -0.05 | -0.71 |
| 1nlp | THR22 | -1.73 | -0.16 | -1.89 | 0.01 | -1.89 |
| 1nlp | TRP42 | -1.01 | -0.23 | -1.24 | 0.71 | -0.53 |
| 1nlp | TYR55 | -0.96 | -0.60 | -1.56 | 0.76 | -0.80 |
