Binding information for 2q1j_ligand_1_2.mol2(FDBF00873)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q1j_ligand_1_2.mol2 | 2q1j | 0.902439 | -6.98 | c1(ccc(cc1)Cl)NC(=O)N | 11 |
Structure and binding mode of 2q1j_ligand_1_2.mol2(FDBF00873)
Important binding residues for 2q1j_ligand_1_2.mol2(FDBF00873)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q1j | ALA190 | -0.52 | -0.88 | -1.4 | 0.89 | -0.52 |
| 2q1j | CYS191 | -1.06 | 0.19 | -0.87 | -0.10 | -0.97 |
| 2q1j | GLN192 | -0.72 | -0.62 | -1.34 | 0.84 | -0.50 |
| 2q1j | VAL213 | -0.26 | -0.08 | -0.34 | -0.09 | -0.43 |
| 2q1j | SER214 | -0.69 | 0.39 | -0.3 | -0.42 | -0.72 |
| 2q1j | TRP215 | -2.11 | -1.57 | -3.68 | 0.89 | -2.79 |
| 2q1j | GLY216 | -1.76 | -0.50 | -2.26 | 1.31 | -0.94 |
| 2q1j | CYS220 | -0.79 | -0.85 | -1.64 | 0.30 | -1.34 |
| 2q1j | GLY226 | -0.61 | -0.52 | -1.13 | 0.10 | -1.03 |
| 2q1j | ILE227 | -0.74 | 0.21 | -0.53 | -0.15 | -0.68 |
