Binding information for 2q1j_ligand_2_18.mol2(FDBF00873)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q1j_ligand_2_18.mol2 | 2q1j | 0.97561 | -7.11 | c1(ccc(cc1)Cl)NC(=O)NC | 12 |
Structure and binding mode of 2q1j_ligand_2_18.mol2(FDBF00873)
Important binding residues for 2q1j_ligand_2_18.mol2(FDBF00873)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q1j | ALA190 | -0.54 | -0.89 | -1.43 | 0.92 | -0.51 |
| 2q1j | CYS191 | -1.12 | 0.15 | -0.97 | -0.07 | -1.04 |
| 2q1j | GLN192 | -0.96 | -0.60 | -1.56 | 1.00 | -0.56 |
| 2q1j | VAL213 | -0.26 | -0.10 | -0.36 | -0.06 | -0.42 |
| 2q1j | SER214 | -0.69 | 0.38 | -0.31 | -0.39 | -0.71 |
| 2q1j | TRP215 | -2.13 | -1.53 | -3.66 | 0.94 | -2.72 |
| 2q1j | GLY216 | -1.92 | -0.44 | -2.36 | 1.10 | -1.26 |
| 2q1j | GLU217 | -0.44 | -3.47 | -3.91 | 2.13 | -1.78 |
| 2q1j | CYS220 | -0.98 | -0.85 | -1.83 | -0.05 | -1.88 |
| 2q1j | GLY226 | -0.61 | -0.55 | -1.16 | 0.14 | -1.02 |
| 2q1j | ILE227 | -0.74 | 0.23 | -0.51 | -0.16 | -0.68 |
