Binding information for 2r5a_ligand_1_3.mol2(FDBF03589)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2r5a_ligand_1_3.mol2 | 2r5a | 0.5 | -5.64 | C(=[NH]\C)/C | 4 |
Structure and binding mode of 2r5a_ligand_1_3.mol2(FDBF03589)
Important binding residues for 2r5a_ligand_1_3.mol2(FDBF03589)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2r5a | ASP324 | -0.92 | -36.61 | -37.53 | 37.01 | -0.52 |
| 2r5a | ASN327 | -0.40 | -17.89 | -18.29 | 17.98 | -0.31 |
| 2r5a | CYS332 | -0.49 | -0.05 | -0.54 | -0.38 | -0.92 |
| 2r5a | PHE348 | -0.81 | -0.41 | -1.22 | 0.26 | -0.96 |
| 2r5a | TRP351 | -1.95 | -2.21 | -4.16 | 1.20 | -2.96 |
| 2r5a | PHE355 | -1.34 | -1.53 | -2.87 | 0.91 | -1.96 |
