Binding information for 3ip6_ligand_frag_0.mol2(FDBF00146)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ip6_ligand_frag_0.mol2 | 3ip6 | 1 | -7.02 | [NH2+]1[C@@H](CCC1)C(=O)O | 8 |
Structure and binding mode of 3ip6_ligand_frag_0.mol2(FDBF00146)
Important binding residues for 3ip6_ligand_frag_0.mol2(FDBF00146)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ip6 | PHE77 | -1.54 | -0.20 | -1.74 | 1.27 | -0.47 |
| 3ip6 | ASN78 | -0.62 | -3.82 | -4.44 | 1.96 | -2.48 |
| 3ip6 | SER79 | 1.34 | -12.03 | -10.69 | 8.24 | -2.45 |
| 3ip6 | ALA100 | -0.36 | -5.79 | -6.15 | 3.80 | -2.35 |
| 3ip6 | ALA101 | -0.48 | -2.74 | -3.22 | 1.11 | -2.12 |
| 3ip6 | THR102 | -0.61 | -7.31 | -7.92 | 2.47 | -5.45 |
| 3ip6 | ASN103 | -0.25 | -1.15 | -1.4 | 0.83 | -0.56 |
| 3ip6 | ARG116 | -0.04 | -2.10 | -2.14 | 1.84 | -0.31 |
| 3ip6 | TYR150 | -2.33 | -1.00 | -3.33 | 1.00 | -2.33 |
| 3ip6 | LEU202 | -0.58 | -0.03 | -0.61 | -0.02 | -0.63 |
| 3ip6 | GLY227 | -0.31 | 0.05 | -0.26 | -0.07 | -0.34 |
