GUID |
https://w3id.org/psnpbind/variant/706/ligand/CHEMBL3948877 |
PDB ID |
4twp |
Variant Type |
WT |
Ligand ID (ChEMBL ID) |
CHEMBL3948877 |
Ligand Similarity* to the one in the experimentally obtained structure of the 4twp complex * Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel |
0.718232 |
Binding Affinity |
|
Binding Affinities Against Other 4twp Variants |
|
| FA283V | Conformer 1: -10.2 Kcal/Mol |
| HA246D | Conformer 1: -12.1 Kcal/Mol |
| VA256A | Conformer 1: -10.1 Kcal/Mol |
| EA258K | Conformer 1: -9.1 Kcal/Mol |
| TA267A | Conformer 1: -12.2 Kcal/Mol |
| TA267M | Conformer 1: -8.7 Kcal/Mol |
| VA270L | Conformer 1: -12.5 Kcal/Mol |
| VA270M | Conformer 1: -9.3 Kcal/Mol |
| VA299L | Conformer 1: -11.7 Kcal/Mol |
| FA317L | Conformer 1: -11.8 Kcal/Mol |
| FA317C | Conformer 1: -11.6 Kcal/Mol |
| KA247R | Conformer 1: -10.6 Kcal/Mol |
| FA317V | Conformer 1: -11.2 Kcal/Mol |
| FA317I | Conformer 1: -9.6 Kcal/Mol |
| YA320C | Conformer 1: -12.2 Kcal/Mol |
| NA322D | Conformer 1: -11.3 Kcal/Mol |
| NA322K | Conformer 1: -12.1 Kcal/Mol |
| GA383A | Conformer 1: -10.5 Kcal/Mol |
| LA248V | Conformer 1: -11.5 Kcal/Mol |
| GA250E | Conformer 1: -11.1 Kcal/Mol |
| QA252H | Conformer 1: -8.8 Kcal/Mol |
| YA253F | Conformer 1: -10.2 Kcal/Mol |
| YA253H | Conformer 1: -11.9 Kcal/Mol |
| EA255K | Conformer 1: -9.9 Kcal/Mol |
| EA255V | Conformer 1: -9.9 Kcal/Mol |
