Protein-ligand Complex:
Protein (PDB ID: 3b5r - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL330875)

GUID

https://w3id.org/psnpbind/variant/724/ligand/CHEMBL330875

PDB ID

3b5r

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL330875

Ligand Similarity* to the one in the experimentally obtained structure of the 3b5r complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.641379

Binding Affinity

  • Conformer 1: -8.3 Kcal/Mol
    Conformer 2: -8.3 Kcal/Mol
    Conformer 3: -6.9 Kcal/Mol

Binding Affinities Against Other 3b5r Variants

TA877I Conformer 1: -7.1 Kcal/Mol
DA879N Conformer 1: -9.0 Kcal/Mol
DA879Y Conformer 1: -7.8 Kcal/Mol
LA880Q Conformer 1: -8.6 Kcal/Mol
LA881V Conformer 1: -8.9 Kcal/Mol
VA889M Conformer 1: -9.1 Kcal/Mol
VA889L Conformer 1: -9.2 Kcal/Mol
DA890N Conformer 1: -8.9 Kcal/Mol
SA703C Conformer 1: -9.0 Kcal/Mol
FA891L Conformer 1: -8.0 Kcal/Mol
PA892L Conformer 1: -8.6 Kcal/Mol
MA895T Conformer 1: -8.0 Kcal/Mol
AA896T Conformer 1: -8.2 Kcal/Mol
IA898T Conformer 1: -9.1 Kcal/Mol
IA899F Conformer 1: -6.3 Kcal/Mol
VA901A Conformer 1: -8.9 Kcal/Mol
QA902R Conformer 1: -8.6 Kcal/Mol
VA903M Conformer 1: -9.8 Kcal/Mol
PA904H Conformer 1: -8.6 Kcal/Mol
SA703G Conformer 1: -9.0 Kcal/Mol
PA904S Conformer 1: -8.8 Kcal/Mol
LA907H Conformer 1: -9.4 Kcal/Mol
LA907F Conformer 1: -9.0 Kcal/Mol
NA705S Conformer 1: -8.8 Kcal/Mol
GA743E Conformer 1: -9.6 Kcal/Mol
LA744F Conformer 1: -7.7 Kcal/Mol
MA745I Conformer 1: -7.3 Kcal/Mol
MA745T Conformer 1: -6.8 Kcal/Mol
LA700M Conformer 1: -9.0 Kcal/Mol
VA746M Conformer 1: -6.7 Kcal/Mol
AA748V Conformer 1: -8.3 Kcal/Mol
AA748D Conformer 1: -8.6 Kcal/Mol
AA748T Conformer 1: -9.4 Kcal/Mol
MA749V Conformer 1: -7.9 Kcal/Mol
MA749I Conformer 1: -6.2 Kcal/Mol
GA750C Conformer 1: -9.1 Kcal/Mol
GA750D Conformer 1: -8.9 Kcal/Mol
GA750S Conformer 1: -9.4 Kcal/Mol
WA751R Conformer 1: -8.7 Kcal/Mol
LA701H Conformer 1: -8.2 Kcal/Mol
RA752Q Conformer 1: -9.0 Kcal/Mol
RA752L Conformer 1: -8.8 Kcal/Mol
LA762F Conformer 1: -9.0 Kcal/Mol
YA763C Conformer 1: -7.9 Kcal/Mol
YA763H Conformer 1: -8.6 Kcal/Mol
AA687V Conformer 1: -9.0 Kcal/Mol
NA705Y Conformer 1: -8.9 Kcal/Mol
EA706D Conformer 1: -9.0 Kcal/Mol
LA707R Conformer 1: -5.8 Kcal/Mol
GA708V Conformer 1: -6.5 Kcal/Mol
GA708A Conformer 1: -6.3 Kcal/Mol
RA710T Conformer 1: -8.9 Kcal/Mol
QA711E Conformer 1: -8.1 Kcal/Mol
LA712F Conformer 1: -9.1 Kcal/Mol
LA712I Conformer 1: -8.9 Kcal/Mol
IA737T Conformer 1: -9.2 Kcal/Mol
LA700F Conformer 1: -9.1 Kcal/Mol
SA740C Conformer 1: -8.4 Kcal/Mol
WA741R Conformer 1: -7.8 Kcal/Mol
MA742K Conformer 1: -6.5 Kcal/Mol
MA742V Conformer 1: -10.2 Kcal/Mol
MA742I Conformer 1: -9.5 Kcal/Mol
AA765D Conformer 1: -6.7 Kcal/Mol
AA765T Conformer 1: -8.2 Kcal/Mol
AA765V Conformer 1: -8.4 Kcal/Mol
LA768P Conformer 1: -9.1 Kcal/Mol
LA701F Conformer 1: -8.4 Kcal/Mol
MA780I Conformer 1: -8.9 Kcal/Mol
QA783H Conformer 1: -9.3 Kcal/Mol
CA784Y Conformer 1: -8.6 Kcal/Mol
MA787V Conformer 1: -8.8 Kcal/Mol
IA869M Conformer 1: -9.1 Kcal/Mol
AA870V Conformer 1: -8.9 Kcal/Mol
AA870G Conformer 1: -8.3 Kcal/Mol
HA874Y Conformer 1: -8.2 Kcal/Mol
HA874R Conformer 1: -7.8 Kcal/Mol
FA876L Conformer 1: -8.3 Kcal/Mol
SA702A Conformer 1: -8.4 Kcal/Mol
TA877S Conformer 1: -7.3 Kcal/Mol
GA743V Conformer 1: -9.1 Kcal/Mol
FA764L Conformer 1: -9.3 Kcal/Mol
TA877A Conformer 1: -8.0 Kcal/Mol