Binding information for 4d1b_ligand_frag_0.mol2(FDBF00537)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4d1b_ligand_frag_0.mol2 | 4d1b | 1 | -6.12 | N1=CC(=O)NC1=O | 7 |
Structure and binding mode of 4d1b_ligand_frag_0.mol2(FDBF00537)
Important binding residues for 4d1b_ligand_frag_0.mol2(FDBF00537)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4d1b | TRP117 | -2.69 | -1.80 | -4.49 | 0.88 | -3.60 |
| 4d1b | GLN121 | -0.51 | -1.41 | -1.92 | 0.94 | -0.99 |
| 4d1b | TRP220 | -0.96 | -0.45 | -1.41 | 0.32 | -1.09 |
| 4d1b | ALA222 | 0.02 | -0.95 | -0.93 | 0.62 | -0.31 |
| 4d1b | VAL223 | -0.48 | -0.57 | -1.05 | 0.45 | -0.59 |
| 4d1b | ASN318 | -0.18 | -6.36 | -6.54 | 3.28 | -3.25 |
