Binding information for 4k5m_ligand_2_7.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k5m_ligand_2_7.mol2 | 4k5m | 1 | -5.88 | C([NH3+])CC | 4 |
Structure and binding mode of 4k5m_ligand_2_7.mol2(FDBF00025)
Important binding residues for 4k5m_ligand_2_7.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k5m | GLU319 | 2.22 | -56.97 | -54.75 | 45.09 | -9.66 |
| 4k5m | ALA461 | -0.49 | -3.38 | -3.87 | 3.41 | -0.47 |
| 4k5m | MET462 | -1.13 | -0.17 | -1.3 | -0.29 | -1.59 |
| 4k5m | GLU463 | 1.94 | -55.25 | -53.31 | 44.09 | -9.21 |
| 4k5m | GLU497 | -0.20 | -30.84 | -31.04 | 30.36 | -0.69 |
| 4k5m | HIS500 | -0.26 | -17.30 | -17.56 | 16.86 | -0.69 |
| 4k5m | GLU519 | -0.42 | -40.78 | -41.2 | 32.86 | -8.33 |
| 4k5m | TYR575 | -0.63 | 2.61 | 1.98 | -2.31 | -0.33 |
| 4k5m | TYR580 | -0.43 | -14.38 | -14.81 | 14.15 | -0.65 |
