GUID |
https://w3id.org/psnpbind/variant/727/ligand/CHEMBL3948388 |
PDB ID |
4crc |
Variant Type |
WT |
Ligand ID (ChEMBL ID) |
CHEMBL3948388 |
Ligand Similarity* to the one in the experimentally obtained structure of the 4crc complex * Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel |
0.769737 |
Binding Affinity |
|
Binding Affinities Against Other 4crc Variants |
|
| CA182Y | Conformer 1: -8.7 Kcal/Mol |
| WA215R | Conformer 1: -10.3 Kcal/Mol |
| DA189H | Conformer 1: -8.5 Kcal/Mol |
| DA189E | Conformer 1: -9.0 Kcal/Mol |
| AA190T | Conformer 1: -8.9 Kcal/Mol |
| AA190G | Conformer 1: -8.8 Kcal/Mol |
| CA191S | Conformer 1: -10.1 Kcal/Mol |
| KA192E | Conformer 1: -10.4 Kcal/Mol |
| VA17A | Conformer 1: -8.6 Kcal/Mol |
| GA193E | Conformer 1: -9.3 Kcal/Mol |
| DA194Y | Conformer 1: -8.5 Kcal/Mol |
| SA195L | Conformer 1: -7.7 Kcal/Mol |
| GA196E | Conformer 1: -10.1 Kcal/Mol |
| IA212L | Conformer 1: -9.0 Kcal/Mol |
| TA213M | Conformer 1: -7.9 Kcal/Mol |
| TA213R | Conformer 1: -8.0 Kcal/Mol |
| SA214R | Conformer 1: -10.3 Kcal/Mol |
| WA215L | Conformer 1: -9.3 Kcal/Mol |
| IA16T | Conformer 1: -9.0 Kcal/Mol |
| AA56T | Conformer 1: -9.0 Kcal/Mol |
| AA56V | Conformer 1: -10.0 Kcal/Mol |
| VA138M | Conformer 1: -9.2 Kcal/Mol |
| WA141C | Conformer 1: -10.0 Kcal/Mol |
| WA141S | Conformer 1: -9.3 Kcal/Mol |
| GA142V | Conformer 1: -10.1 Kcal/Mol |
| GA142A | Conformer 1: -10.6 Kcal/Mol |
| DA148G | Conformer 1: -9.9 Kcal/Mol |
| DA148E | Conformer 1: -8.9 Kcal/Mol |
| QA152L | Conformer 1: -9.1 Kcal/Mol |
| VA17I | Conformer 1: -8.9 Kcal/Mol |
| IA160L | Conformer 1: -9.1 Kcal/Mol |
| YA172H | Conformer 1: -8.7 Kcal/Mol |
| YA172C | Conformer 1: -8.7 Kcal/Mol |
| HA38L | Conformer 1: -9.0 Kcal/Mol |
| GA216D | Conformer 1: -8.5 Kcal/Mol |
| EA217K | Conformer 1: -10.0 Kcal/Mol |
| AA220T | Conformer 1: -8.9 Kcal/Mol |
| RA224Q | Conformer 1: -8.8 Kcal/Mol |
| RA224W | Conformer 1: -8.9 Kcal/Mol |
| PA225S | Conformer 1: -8.9 Kcal/Mol |
| GA226A | Conformer 1: -9.1 Kcal/Mol |
| GA226S | Conformer 1: -8.7 Kcal/Mol |
| YA228H | Conformer 1: -8.9 Kcal/Mol |
| TA229I | Conformer 1: -9.0 Kcal/Mol |
| LA39P | Conformer 1: -8.7 Kcal/Mol |
| CA40Y | Conformer 1: -9.6 Kcal/Mol |
| GA41R | Conformer 1: -10.3 Kcal/Mol |
| AA55T | Conformer 1: -10.0 Kcal/Mol |
| AA55G | Conformer 1: -9.0 Kcal/Mol |
