Binding information for 2q1j_ligand_3_51.mol2(FDBF07408)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q1j_ligand_3_51.mol2 | 2q1j | 0.681818 | -7.38 | CCNC(=O)Nc1ccc(cc1)Cl | 13 |
Structure and binding mode of 2q1j_ligand_3_51.mol2(FDBF07408)
Important binding residues for 2q1j_ligand_3_51.mol2(FDBF07408)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q1j | ALA190 | -0.55 | -0.90 | -1.45 | 0.97 | -0.48 |
| 2q1j | CYS191 | -1.30 | 0.17 | -1.13 | -0.10 | -1.23 |
| 2q1j | VAL213 | -0.26 | -0.10 | -0.36 | -0.05 | -0.41 |
| 2q1j | SER214 | -0.70 | 0.39 | -0.31 | -0.40 | -0.71 |
| 2q1j | TRP215 | -2.14 | -1.55 | -3.69 | 0.98 | -2.71 |
| 2q1j | GLY216 | -1.97 | -0.50 | -2.47 | 1.04 | -1.43 |
| 2q1j | GLU217 | -0.47 | -3.60 | -4.07 | 1.77 | -2.30 |
| 2q1j | CYS220 | -1.13 | -0.85 | -1.98 | -0.16 | -2.14 |
| 2q1j | GLY226 | -0.61 | -0.54 | -1.15 | 0.14 | -1.02 |
| 2q1j | ILE227 | -0.74 | 0.22 | -0.52 | -0.16 | -0.68 |
