Binding information for 4d1a_ligand_frag_2.mol2(FDBF00537)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4d1a_ligand_frag_2.mol2 | 4d1a | 1 | -5.99 | C1=NC(=O)NC1=O | 7 |
Structure and binding mode of 4d1a_ligand_frag_2.mol2(FDBF00537)
Important binding residues for 4d1a_ligand_frag_2.mol2(FDBF00537)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4d1a | TRP117 | -2.94 | -1.93 | -4.87 | 1.12 | -3.75 |
| 4d1a | GLN121 | -0.43 | -1.23 | -1.66 | 0.85 | -0.81 |
| 4d1a | TRP220 | -1.18 | -0.56 | -1.74 | 0.40 | -1.34 |
| 4d1a | ILE221 | -0.19 | -0.21 | -0.4 | 0.04 | -0.35 |
| 4d1a | ALA222 | 0.01 | -1.01 | -1 | 0.65 | -0.35 |
| 4d1a | VAL223 | -0.67 | -0.52 | -1.19 | 0.40 | -0.79 |
| 4d1a | ASN318 | -0.77 | -4.06 | -4.83 | 2.83 | -2.00 |
