Binding information for 4k5l_ligand_2_12.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k5l_ligand_2_12.mol2 | 4k5l | 1 | -5.88 | C(C[NH3+])C | 4 |
Structure and binding mode of 4k5l_ligand_2_12.mol2(FDBF00025)
Important binding residues for 4k5l_ligand_2_12.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k5l | GLU319 | 0.86 | -54.37 | -53.51 | 43.61 | -9.90 |
| 4k5l | ALA461 | -0.47 | -3.35 | -3.82 | 3.36 | -0.46 |
| 4k5l | MET462 | -1.11 | -0.17 | -1.28 | -0.29 | -1.56 |
| 4k5l | GLU463 | 1.58 | -54.43 | -52.85 | 42.62 | -10.23 |
| 4k5l | GLU497 | -0.20 | -30.70 | -30.9 | 30.27 | -0.62 |
| 4k5l | GLU519 | -0.45 | -40.91 | -41.36 | 33.28 | -8.08 |
| 4k5l | TYR575 | -0.60 | 2.42 | 1.82 | -2.19 | -0.38 |
| 4k5l | TYR580 | -0.42 | -14.59 | -15.01 | 14.37 | -0.64 |
