GUID |
https://w3id.org/psnpbind/variant/728/ligand/CHEMBL2180994 |
PDB ID |
3utu |
Variant Type |
WT |
Ligand ID (ChEMBL ID) |
CHEMBL2180994 |
Ligand Similarity* to the one in the experimentally obtained structure of the 3utu complex * Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel |
0.63964 |
Binding Affinity |
|
Binding Affinities Against Other 3utu Variants |
|
| GH196E | Conformer 1: -9.5 Kcal/Mol |
| VH17A | Conformer 1: -9.4 Kcal/Mol |
| RH175C | Conformer 1: -9.7 Kcal/Mol |
| RH175L | Conformer 1: -10.1 Kcal/Mol |
| RH175H | Conformer 1: -9.3 Kcal/Mol |
| AH183S | Conformer 1: -8.8 Kcal/Mol |
| GH188R | Conformer 1: -9.2 Kcal/Mol |
| CH191Y | Conformer 1: -9.3 Kcal/Mol |
| CH191S | Conformer 1: -9.0 Kcal/Mol |
| GH193S | Conformer 1: -8.9 Kcal/Mol |
| VH213I | Conformer 1: -8.6 Kcal/Mol |
| HH57R | Conformer 1: -7.7 Kcal/Mol |
| GH216A | Conformer 1: -8.9 Kcal/Mol |
| EH217D | Conformer 1: -8.3 Kcal/Mol |
| GH219D | Conformer 1: -9.6 Kcal/Mol |
| DH221E | Conformer 1: -8.9 Kcal/Mol |
| DH222Y | Conformer 1: -9.8 Kcal/Mol |
| GH226V | Conformer 1: -8.8 Kcal/Mol |
| YH228F | Conformer 1: -9.5 Kcal/Mol |
| RH97Q | Conformer 1: -9.5 Kcal/Mol |
| RH97W | Conformer 1: -10.3 Kcal/Mol |
| RH97P | Conformer 1: -9.4 Kcal/Mol |
| VH138A | Conformer 1: -10.1 Kcal/Mol |
| EH146A | Conformer 1: -9.1 Kcal/Mol |
| TH172S | Conformer 1: -8.2 Kcal/Mol |
| RH173Q | Conformer 1: -9.9 Kcal/Mol |
