GUID |
https://w3id.org/psnpbind/variant/729/ligand/CHEMBL4061046 |
PDB ID |
3up2 |
Variant Type |
WT |
Ligand ID (ChEMBL ID) |
CHEMBL4061046 |
Ligand Similarity* to the one in the experimentally obtained structure of the 3up2 complex * Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel |
0.881657 |
Binding Affinity |
|
Binding Affinities Against Other 3up2 Variants |
|
| RA220G | Conformer 1: -9.2 Kcal/Mol |
| RA137C | Conformer 1: -9.6 Kcal/Mol |
| AA213G | Conformer 1: -10.3 Kcal/Mol |
| AA213V | Conformer 1: -9.6 Kcal/Mol |
| LA215P | Conformer 1: -10.1 Kcal/Mol |
| LA215R | Conformer 1: -9.5 Kcal/Mol |
| KA258N | Conformer 1: -9.6 Kcal/Mol |
| KA258E | Conformer 1: -9.1 Kcal/Mol |
| KA258T | Conformer 1: -9.9 Kcal/Mol |
| RA137G | Conformer 1: -9.4 Kcal/Mol |
| RA137H | Conformer 1: -9.9 Kcal/Mol |
| GA140A | Conformer 1: -9.7 Kcal/Mol |
| GA140D | Conformer 1: -9.2 Kcal/Mol |
| NA146S | Conformer 1: -9.3 Kcal/Mol |
| LA149M | Conformer 1: -10.2 Kcal/Mol |
| KA162T | Conformer 1: -10.3 Kcal/Mol |
| YA212C | Conformer 1: -9.9 Kcal/Mol |
