Protein-ligand Complex:
Protein (PDB ID: 4twp - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL3900397)

GUID

https://w3id.org/psnpbind/variant/706/ligand/CHEMBL3900397

PDB ID

4twp

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL3900397

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


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.792683

Binding Affinity

  • Conformer 1: -11.3 Kcal/Mol
    Conformer 2: -11.1 Kcal/Mol
    Conformer 3: -11.0 Kcal/Mol

Binding Affinities Against Other 4twp Variants

FA283V Conformer 1: -10.6 Kcal/Mol
HA246D Conformer 1: -11.2 Kcal/Mol
VA256A Conformer 1: -10.9 Kcal/Mol
EA258K Conformer 1: -10.3 Kcal/Mol
TA267A Conformer 1: -10.9 Kcal/Mol
TA267M Conformer 1: -11.3 Kcal/Mol
VA270L Conformer 1: -11.4 Kcal/Mol
VA270M Conformer 1: -11.1 Kcal/Mol
VA299L Conformer 1: -10.3 Kcal/Mol
FA317L Conformer 1: -10.0 Kcal/Mol
FA317C Conformer 1: -10.6 Kcal/Mol
KA247R Conformer 1: -10.9 Kcal/Mol
FA317V Conformer 1: -11.3 Kcal/Mol
FA317I Conformer 1: -9.8 Kcal/Mol
YA320C Conformer 1: -10.9 Kcal/Mol
NA322D Conformer 1: -10.6 Kcal/Mol
NA322K Conformer 1: 0.0 Kcal/Mol
GA383A Conformer 1: -10.1 Kcal/Mol
LA248V Conformer 1: -10.8 Kcal/Mol
GA250E Conformer 1: -10.9 Kcal/Mol
QA252H Conformer 1: -11.0 Kcal/Mol
YA253F Conformer 1: -10.4 Kcal/Mol
YA253H Conformer 1: -11.1 Kcal/Mol
EA255K Conformer 1: -10.3 Kcal/Mol
EA255V Conformer 1: -10.1 Kcal/Mol