Binding information for 4nrb_ligand_frag_0.mol2(FDBF00001)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nrb_ligand_frag_0.mol2 | 4nrb | 0.285714 | -5.35 | C/N=C\O | 4 |
Structure and binding mode of 4nrb_ligand_frag_0.mol2(FDBF00001)
Important binding residues for 4nrb_ligand_frag_0.mol2(FDBF00001)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4nrb | PHE1889 | -0.65 | 0.19 | -0.46 | -0.00 | -0.46 |
| 4nrb | VAL1893 | -0.72 | -0.14 | -0.86 | 0.03 | -0.83 |
| 4nrb | CYS1940 | -0.46 | -0.07 | -0.53 | 0.11 | -0.42 |
| 4nrb | ASN1944 | 0.31 | -1.72 | -1.41 | 0.85 | -0.56 |
| 4nrb | ILE1950 | -0.83 | 0.61 | -0.22 | -0.43 | -0.65 |
