GUID |
https://w3id.org/psnpbind/variant/713/ligand/CHEMBL1431613 |
PDB ID |
5a7b |
Variant Type |
WT |
Ligand ID (ChEMBL ID) |
CHEMBL1431613 |
Ligand Similarity* to the one in the experimentally obtained structure of the 5a7b complex * Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel |
0.609091 |
Binding Affinity |
|
Binding Affinities Against Other 5a7b Variants |
|
| GA154V | Conformer 1: -5.8 Kcal/Mol |
| GA154S | Conformer 1: -5.6 Kcal/Mol |
| GA154C | Conformer 1: -6.1 Kcal/Mol |
| GA154I | Conformer 1: -6.2 Kcal/Mol |
| GA154A | Conformer 1: -5.7 Kcal/Mol |
| TA155N | Conformer 1: -5.7 Kcal/Mol |
| TA155S | Conformer 1: -6.1 Kcal/Mol |
| FA109C | Conformer 1: -6.8 Kcal/Mol |
| TA155A | Conformer 1: -5.9 Kcal/Mol |
| TA155M | Conformer 1: -6.2 Kcal/Mol |
| TA155I | Conformer 1: -5.7 Kcal/Mol |
| TA155P | Conformer 1: -6.4 Kcal/Mol |
| RA156C | Conformer 1: -5.7 Kcal/Mol |
| RA156P | Conformer 1: -5.6 Kcal/Mol |
| RA156S | Conformer 1: -5.5 Kcal/Mol |
| RA156L | Conformer 1: -5.8 Kcal/Mol |
| PA223A | Conformer 1: -6.3 Kcal/Mol |
| EA224K | Conformer 1: -6.7 Kcal/Mol |
| EA224A | Conformer 1: -5.8 Kcal/Mol |
| EA224D | Conformer 1: -5.9 Kcal/Mol |
| EA224V | Conformer 1: -6.2 Kcal/Mol |
| EA224G | Conformer 1: -5.9 Kcal/Mol |
| RA110C | Conformer 1: -6.0 Kcal/Mol |
| SA227P | Conformer 1: -5.6 Kcal/Mol |
| SA227T | Conformer 1: -5.6 Kcal/Mol |
| SA227F | Conformer 1: -5.6 Kcal/Mol |
| SA227C | Conformer 1: -5.3 Kcal/Mol |
| DA228P | Conformer 1: -5.7 Kcal/Mol |
| DA228G | Conformer 1: -5.9 Kcal/Mol |
| DA228N | Conformer 1: -6.0 Kcal/Mol |
| DA228Y | Conformer 1: -6.1 Kcal/Mol |
| DA228E | Conformer 1: -5.9 Kcal/Mol |
| RA110H | Conformer 1: -6.0 Kcal/Mol |
| DA228V | Conformer 1: -6.0 Kcal/Mol |
| DA228H | Conformer 1: -5.7 Kcal/Mol |
| LA145V | Conformer 1: -6.1 Kcal/Mol |
| LA145R | Conformer 1: -6.3 Kcal/Mol |
| LA145M | Conformer 1: -6.0 Kcal/Mol |
| WA146G | Conformer 1: -6.1 Kcal/Mol |
| WA146R | Conformer 1: -5.8 Kcal/Mol |
| WA146C | Conformer 1: -6.2 Kcal/Mol |
| WA146L | Conformer 1: -5.9 Kcal/Mol |
| YA107S | Conformer 1: -5.7 Kcal/Mol |
| WA146S | Conformer 1: -5.7 Kcal/Mol |
| VA147I | Conformer 1: -5.8 Kcal/Mol |
| VA147D | Conformer 1: -5.7 Kcal/Mol |
| VA147A | Conformer 1: -5.8 Kcal/Mol |
| VA147F | Conformer 1: -5.8 Kcal/Mol |
| VA147E | Conformer 1: -5.9 Kcal/Mol |
| DA148A | Conformer 1: -5.2 Kcal/Mol |
| DA148Y | Conformer 1: -6.2 Kcal/Mol |
| DA148V | Conformer 1: -6.0 Kcal/Mol |
| YA107H | Conformer 1: -5.7 Kcal/Mol |
| DA148N | Conformer 1: -5.5 Kcal/Mol |
| DA148E | Conformer 1: -5.2 Kcal/Mol |
| DA148G | Conformer 1: -5.5 Kcal/Mol |
| SA149F | Conformer 1: -5.7 Kcal/Mol |
| SA149P | Conformer 1: -6.1 Kcal/Mol |
| YA107N | Conformer 1: -5.9 Kcal/Mol |
| RA110L | Conformer 1: -5.2 Kcal/Mol |
| RA202P | Conformer 1: -5.4 Kcal/Mol |
| RA202S | Conformer 1: -5.7 Kcal/Mol |
| PA219S | Conformer 1: -5.8 Kcal/Mol |
| PA223S | Conformer 1: -6.1 Kcal/Mol |
| CA229R | Conformer 1: -5.8 Kcal/Mol |
| LA145Q | Conformer 1: -6.3 Kcal/Mol |
| SA149T | Conformer 1: -5.4 Kcal/Mol |
| GA154R | Conformer 1: -6.0 Kcal/Mol |
| RA156G | Conformer 1: -5.8 Kcal/Mol |
| TA150P | Conformer 1: -5.8 Kcal/Mol |
| TA150I | Conformer 1: -5.8 Kcal/Mol |
| TA150A | Conformer 1: -6.0 Kcal/Mol |
| TA150K | Conformer 1: -6.3 Kcal/Mol |
| YA107D | Conformer 1: -6.5 Kcal/Mol |
| TA150R | Conformer 1: -5.4 Kcal/Mol |
| TA150N | Conformer 1: -5.9 Kcal/Mol |
| PA151H | Conformer 1: -6.0 Kcal/Mol |
| PA151T | Conformer 1: -6.0 Kcal/Mol |
| PA151S | Conformer 1: -6.3 Kcal/Mol |
| PA151R | Conformer 1: -6.5 Kcal/Mol |
| PA151L | Conformer 1: -6.3 Kcal/Mol |
| PA152L | Conformer 1: -5.5 Kcal/Mol |
| PA152S | Conformer 1: -5.7 Kcal/Mol |
| FA109S | Conformer 1: -6.0 Kcal/Mol |
| PA152Q | Conformer 1: -5.7 Kcal/Mol |
| PA152A | Conformer 1: -5.9 Kcal/Mol |
| PA152R | Conformer 1: -5.6 Kcal/Mol |
| PA152T | Conformer 1: -6.0 Kcal/Mol |
| PA153S | Conformer 1: -5.9 Kcal/Mol |
| PA153H | Conformer 1: -5.8 Kcal/Mol |
| PA153R | Conformer 1: -6.0 Kcal/Mol |
| PA153A | Conformer 1: -5.6 Kcal/Mol |
| PA153L | Conformer 1: -6.3 Kcal/Mol |
| PA153F | Conformer 1: -5.7 Kcal/Mol |
| FA109V | Conformer 1: -6.9 Kcal/Mol |
| PA153T | Conformer 1: -5.5 Kcal/Mol |
| GA154D | Conformer 1: -6.2 Kcal/Mol |
| CA229Y | Conformer 1: -5.4 Kcal/Mol |
| CA229N | Conformer 1: -5.5 Kcal/Mol |
| CA229S | Conformer 1: -5.8 Kcal/Mol |
| CA229G | Conformer 1: -5.9 Kcal/Mol |
| TA230N | Conformer 1: -6.0 Kcal/Mol |
| TA230P | Conformer 1: -6.4 Kcal/Mol |
| TA230S | Conformer 1: -5.8 Kcal/Mol |
| RA110G | Conformer 1: -5.7 Kcal/Mol |
| TA230I | Conformer 1: -5.9 Kcal/Mol |
| TA230A | Conformer 1: -5.8 Kcal/Mol |
| TA231I | Conformer 1: -5.7 Kcal/Mol |
| TA231S | Conformer 1: -5.6 Kcal/Mol |
| TA231N | Conformer 1: -5.3 Kcal/Mol |
| TA231A | Conformer 1: -6.0 Kcal/Mol |
| LA257R | Conformer 1: -6.1 Kcal/Mol |
| LA257P | Conformer 1: -6.0 Kcal/Mol |
| LA257Q | Conformer 1: -6.2 Kcal/Mol |
| LA257V | Conformer 1: -6.0 Kcal/Mol |
| QA144P | Conformer 1: -5.6 Kcal/Mol |
| QA144H | Conformer 1: -5.7 Kcal/Mol |
| QA144L | Conformer 1: -5.2 Kcal/Mol |
| QA144R | Conformer 1: -5.4 Kcal/Mol |
| YA107C | Conformer 1: -5.4 Kcal/Mol |
| QA144K | Conformer 1: -5.3 Kcal/Mol |
| LA145P | Conformer 1: -6.1 Kcal/Mol |
| FA109L | Conformer 1: -6.2 Kcal/Mol |
| VA157F | Conformer 1: -5.8 Kcal/Mol |
| VA157A | Conformer 1: -6.3 Kcal/Mol |
| VA157I | Conformer 1: -5.7 Kcal/Mol |
| VA157D | Conformer 1: -5.6 Kcal/Mol |
| VA157L | Conformer 1: -6.2 Kcal/Mol |
| VA157G | Conformer 1: -5.7 Kcal/Mol |
| RA202H | Conformer 1: -5.4 Kcal/Mol |
| RA202L | Conformer 1: -5.9 Kcal/Mol |
| RA202C | Conformer 1: -5.2 Kcal/Mol |
| RA202G | Conformer 1: -5.5 Kcal/Mol |
| PA219C | Conformer 1: -5.4 Kcal/Mol |
| PA219T | Conformer 1: -5.4 Kcal/Mol |
| PA219R | Conformer 1: -5.6 Kcal/Mol |
| PA219H | Conformer 1: -5.9 Kcal/Mol |
| EA221K | Conformer 1: -5.8 Kcal/Mol |
| EA221A | Conformer 1: -5.6 Kcal/Mol |
| RA110S | Conformer 1: -5.6 Kcal/Mol |
| EA221D | Conformer 1: -6.0 Kcal/Mol |
| EA221Q | Conformer 1: -5.9 Kcal/Mol |
| EA221G | Conformer 1: -6.0 Kcal/Mol |
| PA222L | Conformer 1: -5.7 Kcal/Mol |
| PA222S | Conformer 1: -5.7 Kcal/Mol |
| PA222R | Conformer 1: -5.4 Kcal/Mol |
| PA222A | Conformer 1: -5.7 Kcal/Mol |
| PA222Q | Conformer 1: -6.1 Kcal/Mol |
| PA222T | Conformer 1: -5.8 Kcal/Mol |
| PA223L | Conformer 1: -5.8 Kcal/Mol |
| RA110P | Conformer 1: -6.0 Kcal/Mol |
| PA223H | Conformer 1: -6.1 Kcal/Mol |
| PA223R | Conformer 1: -6.1 Kcal/Mol |
| PA223T | Conformer 1: -6.1 Kcal/Mol |
