Binding information for 4nrb_ligand_2_0.mol2(FDBF07618)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nrb_ligand_2_0.mol2 | 4nrb | 0.803922 | -6.63 | Oc1c(C(=O)NC)cccc1 | 11 |
Structure and binding mode of 4nrb_ligand_2_0.mol2(FDBF07618)
Important binding residues for 4nrb_ligand_2_0.mol2(FDBF07618)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4nrb | PHE1889 | -0.70 | -0.10 | -0.8 | 0.16 | -0.64 |
| 4nrb | VAL1893 | -1.50 | 0.27 | -1.23 | -0.43 | -1.66 |
| 4nrb | VAL1898 | -1.05 | 0.14 | -0.91 | -0.34 | -1.25 |
| 4nrb | TYR1901 | -0.88 | -0.70 | -1.58 | 1.25 | -0.33 |
| 4nrb | CYS1940 | -0.49 | 0.37 | -0.12 | -0.40 | -0.51 |
| 4nrb | ASN1944 | -0.54 | -3.82 | -4.36 | 2.04 | -2.32 |
| 4nrb | ILE1950 | -1.60 | -1.54 | -3.14 | 1.89 | -1.26 |
