Binding information for 2rip_ligand_frag_1.mol2(FDBF00002)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2rip_ligand_frag_1.mol2 | 2rip | 1 | -6.33 | C(=O)N1CCCC1 | 7 |
Structure and binding mode of 2rip_ligand_frag_1.mol2(FDBF00002)
Important binding residues for 2rip_ligand_frag_1.mol2(FDBF00002)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2rip | ARG125 | -0.31 | -6.65 | -6.96 | 5.93 | -1.03 |
| 2rip | SER630 | -0.51 | -0.68 | -1.19 | 0.84 | -0.34 |
| 2rip | TYR631 | -0.90 | 0.15 | -0.75 | -0.14 | -0.90 |
| 2rip | VAL656 | -0.39 | 0.11 | -0.28 | -0.19 | -0.47 |
| 2rip | TYR666 | -1.18 | 0.53 | -0.65 | -0.23 | -0.88 |
| 2rip | ASN710 | 0.50 | -6.07 | -5.57 | 3.65 | -1.92 |
| 2rip | VAL711 | -0.66 | 0.11 | -0.55 | -0.10 | -0.66 |
| 2rip | HIS740 | -0.70 | 1.08 | 0.38 | -0.70 | -0.32 |
