Protein-ligand Complex:
Protein (PDB ID: 2c3i - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL3954861)

GUID

https://w3id.org/psnpbind/variant/719/ligand/CHEMBL3954861

PDB ID

2c3i

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL3954861

Ligand Similarity* to the one in the experimentally obtained structure of the 2c3i complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.606383

Binding Affinity

  • Conformer 1: -11.0 Kcal/Mol
    Conformer 2: -10.9 Kcal/Mol
    Conformer 3: -10.9 Kcal/Mol

Binding Affinities Against Other 2c3i Variants

YB53H Conformer 1: -10.8 Kcal/Mol
GB45S Conformer 1: -9.9 Kcal/Mol
LB93V Conformer 1: -9.9 Kcal/Mol
LB93Q Conformer 1: -11.7 Kcal/Mol
LB120R Conformer 1: -10.9 Kcal/Mol
EB121D Conformer 1: -10.4 Kcal/Mol
RB122K Conformer 1: -9.9 Kcal/Mol
EB124Q Conformer 1: -11.0 Kcal/Mol
LB184V Conformer 1: -10.4 Kcal/Mol
GB188A Conformer 1: -10.5 Kcal/Mol
GB48D Conformer 1: -11.0 Kcal/Mol
GB50A Conformer 1: -10.3 Kcal/Mol
GB50D Conformer 1: -11.4 Kcal/Mol
SB51L Conformer 1: -10.4 Kcal/Mol
SB51W Conformer 1: -10.5 Kcal/Mol
SB54T Conformer 1: -10.3 Kcal/Mol
PB63L Conformer 1: -10.4 Kcal/Mol