Protein-ligand Complex:
Protein (PDB ID: 2c3i - Variant: SB54T)
& Ligand (ChEMBL ID: CHEMBL4071413)

GUID

https://w3id.org/psnpbind/variant/506/ligand/CHEMBL4071413

PDB ID

2c3i

Variant Type

SB54T

Ligand ID (ChEMBL ID)

CHEMBL4071413

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
0.828729

Binding Affinity

  • Conformer 1: -7.9 Kcal/Mol
    Conformer 2: -7.6 Kcal/Mol
    Conformer 3: -7.5 Kcal/Mol

Binding Affiniy against the Wild-type protein

WT Conformer 1: -8.1 Kcal/Mol