Protein-ligand Complex:
Protein (PDB ID: 5a7b - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL3794057)

GUID

https://w3id.org/psnpbind/variant/713/ligand/CHEMBL3794057

PDB ID

5a7b

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL3794057

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
0.602151

Binding Affinity

  • Conformer 1: -6.5 Kcal/Mol
    Conformer 2: -6.4 Kcal/Mol
    Conformer 3: -6.3 Kcal/Mol

Binding Affinities Against Other 5a7b Variants

GA154V Conformer 1: -6.6 Kcal/Mol
GA154S Conformer 1: -6.3 Kcal/Mol
GA154C Conformer 1: -6.2 Kcal/Mol
GA154I Conformer 1: -6.5 Kcal/Mol
GA154A Conformer 1: -6.6 Kcal/Mol
TA155N Conformer 1: -6.2 Kcal/Mol
TA155S Conformer 1: -6.1 Kcal/Mol
FA109C Conformer 1: -6.4 Kcal/Mol
TA155A Conformer 1: -6.4 Kcal/Mol
TA155M Conformer 1: -6.1 Kcal/Mol
TA155I Conformer 1: -6.3 Kcal/Mol
TA155P Conformer 1: -6.2 Kcal/Mol
RA156C Conformer 1: -6.9 Kcal/Mol
RA156P Conformer 1: -6.8 Kcal/Mol
RA156H Conformer 1: -6.4 Kcal/Mol
RA156S Conformer 1: -6.4 Kcal/Mol
RA156L Conformer 1: -6.5 Kcal/Mol
EA224K Conformer 1: -7.0 Kcal/Mol
EA224A Conformer 1: -6.5 Kcal/Mol
EA224D Conformer 1: -7.4 Kcal/Mol
EA224V Conformer 1: -6.8 Kcal/Mol
EA224G Conformer 1: -6.8 Kcal/Mol
RA110C Conformer 1: -6.5 Kcal/Mol
SA227P Conformer 1: -6.5 Kcal/Mol
SA227T Conformer 1: -6.7 Kcal/Mol
SA227F Conformer 1: -7.1 Kcal/Mol
SA227C Conformer 1: -6.4 Kcal/Mol
DA228P Conformer 1: -6.4 Kcal/Mol
DA228G Conformer 1: -6.5 Kcal/Mol
DA228A Conformer 1: -6.4 Kcal/Mol
DA228N Conformer 1: -6.2 Kcal/Mol
DA228Y Conformer 1: -6.4 Kcal/Mol
DA228E Conformer 1: -6.5 Kcal/Mol
RA110H Conformer 1: -6.6 Kcal/Mol
DA228V Conformer 1: -6.6 Kcal/Mol
DA228H Conformer 1: -6.2 Kcal/Mol
LA145V Conformer 1: -6.4 Kcal/Mol
LA145R Conformer 1: -7.6 Kcal/Mol
LA145M Conformer 1: -6.9 Kcal/Mol
WA146G Conformer 1: -6.5 Kcal/Mol
WA146R Conformer 1: -6.2 Kcal/Mol
WA146C Conformer 1: -6.4 Kcal/Mol
WA146L Conformer 1: -6.4 Kcal/Mol
YA107S Conformer 1: -6.3 Kcal/Mol
WA146S Conformer 1: -6.9 Kcal/Mol
VA147I Conformer 1: -6.4 Kcal/Mol
VA147G Conformer 1: -6.6 Kcal/Mol
VA147D Conformer 1: -6.3 Kcal/Mol
VA147A Conformer 1: -6.5 Kcal/Mol
VA147F Conformer 1: -6.1 Kcal/Mol
VA147E Conformer 1: -6.7 Kcal/Mol
DA148A Conformer 1: -6.6 Kcal/Mol
DA148Y Conformer 1: -6.4 Kcal/Mol
DA148V Conformer 1: -6.5 Kcal/Mol
YA107H Conformer 1: -6.4 Kcal/Mol
DA148N Conformer 1: -6.3 Kcal/Mol
DA148E Conformer 1: -6.4 Kcal/Mol
DA148G Conformer 1: -6.9 Kcal/Mol
SA149F Conformer 1: -6.5 Kcal/Mol
SA149P Conformer 1: -6.2 Kcal/Mol
YA107N Conformer 1: -6.6 Kcal/Mol
RA110L Conformer 1: -6.4 Kcal/Mol
RA202P Conformer 1: -6.4 Kcal/Mol
RA202S Conformer 1: -6.3 Kcal/Mol
PA219S Conformer 1: -6.3 Kcal/Mol
PA223S Conformer 1: -6.8 Kcal/Mol
CA229R Conformer 1: -6.3 Kcal/Mol
LA145Q Conformer 1: -6.2 Kcal/Mol
SA149T Conformer 1: -6.5 Kcal/Mol
GA154R Conformer 1: -6.9 Kcal/Mol
RA156G Conformer 1: -6.3 Kcal/Mol
TA150P Conformer 1: -6.2 Kcal/Mol
TA150I Conformer 1: -6.3 Kcal/Mol
TA150A Conformer 1: -6.7 Kcal/Mol
TA150K Conformer 1: -6.6 Kcal/Mol
YA107D Conformer 1: -6.4 Kcal/Mol
TA150R Conformer 1: -6.7 Kcal/Mol
TA150N Conformer 1: -6.3 Kcal/Mol
PA151H Conformer 1: -6.6 Kcal/Mol
PA151T Conformer 1: -6.2 Kcal/Mol
PA151S Conformer 1: -6.3 Kcal/Mol
PA151R Conformer 1: -6.6 Kcal/Mol
PA151L Conformer 1: -6.4 Kcal/Mol
PA152L Conformer 1: -6.3 Kcal/Mol
PA152S Conformer 1: -6.0 Kcal/Mol
FA109S Conformer 1: -6.5 Kcal/Mol
PA152Q Conformer 1: -6.6 Kcal/Mol
PA152A Conformer 1: -6.3 Kcal/Mol
PA152R Conformer 1: -6.4 Kcal/Mol
PA152T Conformer 1: -6.7 Kcal/Mol
PA153S Conformer 1: -6.5 Kcal/Mol
PA153H Conformer 1: -6.6 Kcal/Mol
PA153R Conformer 1: -6.6 Kcal/Mol
PA153A Conformer 1: -7.0 Kcal/Mol
PA153L Conformer 1: -6.2 Kcal/Mol
PA153F Conformer 1: -6.5 Kcal/Mol
FA109V Conformer 1: -6.3 Kcal/Mol
PA153T Conformer 1: -7.1 Kcal/Mol
GA154D Conformer 1: -6.4 Kcal/Mol
CA229Y Conformer 1: -6.7 Kcal/Mol
CA229N Conformer 1: -6.3 Kcal/Mol
CA229S Conformer 1: -6.3 Kcal/Mol
CA229G Conformer 1: -6.4 Kcal/Mol
TA230N Conformer 1: -6.5 Kcal/Mol
TA230P Conformer 1: -6.4 Kcal/Mol
TA230S Conformer 1: -6.4 Kcal/Mol
RA110G Conformer 1: -6.3 Kcal/Mol
TA230I Conformer 1: -6.3 Kcal/Mol
TA230A Conformer 1: -6.2 Kcal/Mol
TA231I Conformer 1: -7.1 Kcal/Mol
TA231S Conformer 1: -6.3 Kcal/Mol
TA231N Conformer 1: -6.4 Kcal/Mol
TA231A Conformer 1: -6.7 Kcal/Mol
LA257R Conformer 1: -6.6 Kcal/Mol
LA257P Conformer 1: -6.5 Kcal/Mol
LA257Q Conformer 1: -6.5 Kcal/Mol
LA257V Conformer 1: -6.6 Kcal/Mol
QA144P Conformer 1: -6.2 Kcal/Mol
QA144H Conformer 1: -6.1 Kcal/Mol
QA144L Conformer 1: -6.3 Kcal/Mol
QA144R Conformer 1: -6.6 Kcal/Mol
YA107C Conformer 1: -6.7 Kcal/Mol
QA144K Conformer 1: -6.4 Kcal/Mol
LA145P Conformer 1: -6.7 Kcal/Mol
FA109L Conformer 1: -6.4 Kcal/Mol
VA157F Conformer 1: -6.0 Kcal/Mol
VA157A Conformer 1: -6.3 Kcal/Mol
VA157I Conformer 1: -6.3 Kcal/Mol
VA157D Conformer 1: -5.9 Kcal/Mol
VA157L Conformer 1: -6.4 Kcal/Mol
VA157G Conformer 1: -6.8 Kcal/Mol
RA202H Conformer 1: -6.6 Kcal/Mol
RA202L Conformer 1: -6.5 Kcal/Mol
RA202C Conformer 1: -6.5 Kcal/Mol
RA202G Conformer 1: -6.3 Kcal/Mol
PA219L Conformer 1: -7.1 Kcal/Mol
PA219C Conformer 1: -6.2 Kcal/Mol
PA219T Conformer 1: -6.7 Kcal/Mol
PA219R Conformer 1: -6.2 Kcal/Mol
PA219H Conformer 1: -6.9 Kcal/Mol
EA221K Conformer 1: -7.2 Kcal/Mol
EA221A Conformer 1: -6.7 Kcal/Mol
RA110S Conformer 1: -6.5 Kcal/Mol
EA221D Conformer 1: -6.5 Kcal/Mol
EA221Q Conformer 1: -7.1 Kcal/Mol
EA221G Conformer 1: -6.9 Kcal/Mol
PA222L Conformer 1: -6.6 Kcal/Mol
PA222S Conformer 1: -6.3 Kcal/Mol
PA222R Conformer 1: -6.6 Kcal/Mol
PA222A Conformer 1: -6.8 Kcal/Mol
PA222Q Conformer 1: -6.8 Kcal/Mol
PA222T Conformer 1: -7.0 Kcal/Mol
PA223L Conformer 1: -6.5 Kcal/Mol
RA110P Conformer 1: -6.3 Kcal/Mol
PA223H Conformer 1: -6.6 Kcal/Mol
PA223R Conformer 1: -6.6 Kcal/Mol
PA223T Conformer 1: -6.4 Kcal/Mol