Binding information for 1jrs_ligand_4_986.mol2(FDBF00782)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1jrs_ligand_4_986.mol2 | 1jrs | 1 | -5.76 | CC[C@@H](CO)NC=O | 8 |
Structure and binding mode of 1jrs_ligand_4_986.mol2(FDBF00782)
Important binding residues for 1jrs_ligand_4_986.mol2(FDBF00782)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1jrs | HIS57 | -0.15 | -3.03 | -3.18 | 2.06 | -1.12 |
| 1jrs | CYS191 | -0.92 | -0.37 | -1.29 | 0.38 | -0.91 |
| 1jrs | GLN192 | -1.44 | -4.16 | -5.6 | 3.70 | -1.90 |
| 1jrs | VAL213 | -0.54 | 0.33 | -0.21 | -0.20 | -0.40 |
| 1jrs | SER214 | -0.66 | -2.97 | -3.63 | 2.74 | -0.89 |
| 1jrs | TRP215 | -1.06 | 0.28 | -0.78 | 0.18 | -0.60 |
