GUID |
https://w3id.org/psnpbind/variant/731/ligand/CHEMBL61421 |
PDB ID |
2weg |
Variant Type |
WT |
Ligand ID (ChEMBL ID) |
CHEMBL61421 |
Ligand Similarity* to the one in the experimentally obtained structure of the 2weg complex * Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel |
0.615385 |
Binding Affinity |
|
Binding Affinities Against Other 2weg Variants |
|
| LA204Q | Conformer 1: -4.0 Kcal/Mol |
| WA5L | Conformer 1: -3.8 Kcal/Mol |
| LA120F | Conformer 1: -3.9 Kcal/Mol |
| HA122Y | Conformer 1: -3.8 Kcal/Mol |
| VA143I | Conformer 1: -4.1 Kcal/Mol |
| LA144V | Conformer 1: -4.0 Kcal/Mol |
| TA200N | Conformer 1: -3.9 Kcal/Mol |
| LA203P | Conformer 1: -4.0 Kcal/Mol |
| LA204M | Conformer 1: -4.0 Kcal/Mol |
| CA206F | Conformer 1: -4.0 Kcal/Mol |
| NA244S | Conformer 1: -3.7 Kcal/Mol |
| NA67K | Conformer 1: -3.8 Kcal/Mol |
| RA246H | Conformer 1: -4.0 Kcal/Mol |
| RA246C | Conformer 1: -4.0 Kcal/Mol |
| IA91N | Conformer 1: -4.0 Kcal/Mol |
| QA92P | Conformer 1: -3.8 Kcal/Mol |
| HA94Y | Conformer 1: -3.9 Kcal/Mol |
| HA107Y | Conformer 1: -3.8 Kcal/Mol |
| HA107P | Conformer 1: -3.9 Kcal/Mol |
| LA118F | Conformer 1: -4.0 Kcal/Mol |
| LA118I | Conformer 1: -4.1 Kcal/Mol |
