Binding information for 4wki_ligand_frag_3.mol2(FDBF00537)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wki_ligand_frag_3.mol2 | 4wki | 1 | -5.49 | C1(=O)NC(=O)C=N1 | 7 |
Structure and binding mode of 4wki_ligand_frag_3.mol2(FDBF00537)
Important binding residues for 4wki_ligand_frag_3.mol2(FDBF00537)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wki | MET332 | -0.53 | 0.19 | -0.34 | -0.08 | -0.42 |
| 4wki | HIS361 | -0.84 | -0.31 | -1.15 | 0.00 | -1.15 |
| 4wki | HIS365 | -0.69 | 1.25 | 0.56 | -1.27 | -0.71 |
