Binding information for 4rvr_ligand_frag_3.mol2(FDBF01111)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4rvr_ligand_frag_3.mol2 | 4rvr | 0.942857 | -6.85 | C1C[C@H]2[N@@H+](CC1)[C@H](C(=O)C)CC2 | 12 |
Structure and binding mode of 4rvr_ligand_frag_3.mol2(FDBF01111)
Important binding residues for 4rvr_ligand_frag_3.mol2(FDBF01111)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4rvr | PHE1889 | -0.72 | -0.15 | -0.87 | 0.11 | -0.76 |
| 4rvr | VAL1893 | -1.64 | -0.38 | -2.02 | 0.07 | -1.95 |
| 4rvr | VAL1898 | -1.07 | 0.12 | -0.95 | -0.29 | -1.25 |
| 4rvr | CYS1940 | -0.44 | 0.22 | -0.22 | -0.26 | -0.48 |
| 4rvr | PHE1943 | -0.65 | -0.21 | -0.86 | 0.43 | -0.44 |
| 4rvr | ASN1944 | -0.81 | -1.20 | -2.01 | 0.64 | -1.37 |
| 4rvr | ILE1950 | -1.81 | -0.75 | -2.56 | 1.20 | -1.37 |
