Protein-ligand Complex:
Protein (PDB ID: 4j21 - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL226034)

GUID

https://w3id.org/psnpbind/variant/723/ligand/CHEMBL226034

PDB ID

4j21

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL226034

Ligand Similarity* to the one in the experimentally obtained structure of the 4j21 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.675926

Binding Affinity

  • Conformer 1: -8.3 Kcal/Mol
    Conformer 2: -7.6 Kcal/Mol
    Conformer 3: -7.5 Kcal/Mol

Binding Affinities Against Other 4j21 Variants

FA1030V Conformer 1: -7.7 Kcal/Mol
SA1066F Conformer 1: -8.6 Kcal/Mol
VA1072A Conformer 1: -8.6 Kcal/Mol
YA1073H Conformer 1: -8.1 Kcal/Mol
GA1077R Conformer 1: -8.4 Kcal/Mol
LA1096V Conformer 1: -8.8 Kcal/Mol
YA1139C Conformer 1: -8.6 Kcal/Mol
YA1139N Conformer 1: -8.6 Kcal/Mol
HA1031R Conformer 1: -7.3 Kcal/Mol
PA1034H Conformer 1: -8.8 Kcal/Mol
PA1034S Conformer 1: -9.0 Kcal/Mol
IA1039V Conformer 1: -8.7 Kcal/Mol
YA1050C Conformer 1: -7.2 Kcal/Mol
IA1051V Conformer 1: -8.7 Kcal/Mol
GA1053D Conformer 1: -6.8 Kcal/Mol
GA1058S Conformer 1: -8.2 Kcal/Mol