Protein-ligand Complex:
Protein (PDB ID: 3fv1 - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL2069027)

GUID

https://w3id.org/psnpbind/variant/715/ligand/CHEMBL2069027

PDB ID

3fv1

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL2069027

Ligand Similarity* to the one in the experimentally obtained structure of the 3fv1 complex


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.652174

Binding Affinity

  • Conformer 1: -6.1 Kcal/Mol
    Conformer 2: -6.0 Kcal/Mol
    Conformer 3: -5.9 Kcal/Mol

Binding Affinities Against Other 3fv1 Variants

TA505I Conformer 1: -6.5 Kcal/Mol
TA675A Conformer 1: -6.5 Kcal/Mol
RA508W Conformer 1: -6.2 Kcal/Mol
RA508Q Conformer 1: -6.5 Kcal/Mol
LA521V Conformer 1: -6.2 Kcal/Mol
GA522R Conformer 1: -6.3 Kcal/Mol
IA523V Conformer 1: -6.2 Kcal/Mol
YA429F Conformer 1: -6.5 Kcal/Mol
LA526F Conformer 1: -6.1 Kcal/Mol
AA669V Conformer 1: -6.0 Kcal/Mol
AA669G Conformer 1: -6.5 Kcal/Mol
VA670F Conformer 1: -6.1 Kcal/Mol
VA670A Conformer 1: -6.2 Kcal/Mol
DA672E Conformer 1: -6.8 Kcal/Mol
DA672N Conformer 1: -7.1 Kcal/Mol
SA674L Conformer 1: -6.3 Kcal/Mol
TA675I Conformer 1: -6.5 Kcal/Mol
YA474F Conformer 1: -6.6 Kcal/Mol
MA676I Conformer 1: -6.6 Kcal/Mol
VA703I Conformer 1: -6.1 Kcal/Mol
VA703A Conformer 1: -6.1 Kcal/Mol
RA704G Conformer 1: -5.7 Kcal/Mol
MA722I Conformer 1: -6.2 Kcal/Mol
SA724Y Conformer 1: -6.4 Kcal/Mol
TA725I Conformer 1: -6.6 Kcal/Mol
SA726T Conformer 1: -6.9 Kcal/Mol
IA727V Conformer 1: -6.1 Kcal/Mol
GA748S Conformer 1: -6.6 Kcal/Mol
YA474S Conformer 1: -6.8 Kcal/Mol
GA748D Conformer 1: -5.8 Kcal/Mol
GA748V Conformer 1: -6.2 Kcal/Mol
GA750R Conformer 1: -6.3 Kcal/Mol
AA476T Conformer 1: -6.3 Kcal/Mol
AA476D Conformer 1: -6.3 Kcal/Mol
AA500S Conformer 1: -6.4 Kcal/Mol
PA501L Conformer 1: -6.5 Kcal/Mol
LA502V Conformer 1: -6.2 Kcal/Mol
IA424T Conformer 1: -6.4 Kcal/Mol
IA504N Conformer 1: -6.3 Kcal/Mol
IA504T Conformer 1: -6.5 Kcal/Mol
TA505A Conformer 1: -6.3 Kcal/Mol
TA505N Conformer 1: -6.5 Kcal/Mol