Protein-ligand Complex:
Protein (PDB ID: 4crc - Variant: WT)
& Ligand (ChEMBL ID: CHEMBL4086442)

GUID

https://w3id.org/psnpbind/variant/727/ligand/CHEMBL4086442

PDB ID

4crc

Variant Type

WT

Ligand ID (ChEMBL ID)

CHEMBL4086442

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


* Tanimoto similarity obtained from the comparison of the FP2 fingerprint of the ligands, calculated using OpenBabel
0.614458

Binding Affinity

  • Conformer 1: -8.5 Kcal/Mol
    Conformer 2: -8.4 Kcal/Mol
    Conformer 3: -8.3 Kcal/Mol

Binding Affinities Against Other 4crc Variants

CA182Y Conformer 1: -8.0 Kcal/Mol
WA215R Conformer 1: -7.9 Kcal/Mol
DA189H Conformer 1: -8.5 Kcal/Mol
DA189E Conformer 1: -8.7 Kcal/Mol
AA190T Conformer 1: -7.5 Kcal/Mol
AA190G Conformer 1: -8.6 Kcal/Mol
CA191S Conformer 1: -8.4 Kcal/Mol
KA192E Conformer 1: -8.5 Kcal/Mol
VA17A Conformer 1: -7.6 Kcal/Mol
GA193E Conformer 1: -7.7 Kcal/Mol
DA194Y Conformer 1: -7.4 Kcal/Mol
SA195L Conformer 1: -7.7 Kcal/Mol
GA196E Conformer 1: -9.0 Kcal/Mol
IA212L Conformer 1: -7.8 Kcal/Mol
TA213M Conformer 1: -7.9 Kcal/Mol
TA213R Conformer 1: -8.0 Kcal/Mol
SA214R Conformer 1: -8.4 Kcal/Mol
WA215L Conformer 1: -8.0 Kcal/Mol
IA16T Conformer 1: -7.5 Kcal/Mol
AA56T Conformer 1: -7.6 Kcal/Mol
AA56V Conformer 1: -9.0 Kcal/Mol
VA138M Conformer 1: -7.8 Kcal/Mol
WA141C Conformer 1: -7.6 Kcal/Mol
WA141S Conformer 1: -8.4 Kcal/Mol
GA142V Conformer 1: -8.2 Kcal/Mol
GA142A Conformer 1: -9.0 Kcal/Mol
DA148G Conformer 1: -8.4 Kcal/Mol
DA148E Conformer 1: -8.7 Kcal/Mol
QA152L Conformer 1: -8.3 Kcal/Mol
VA17I Conformer 1: -7.8 Kcal/Mol
IA160L Conformer 1: -7.6 Kcal/Mol
YA172H Conformer 1: -7.6 Kcal/Mol
YA172C Conformer 1: -8.8 Kcal/Mol
HA38L Conformer 1: -8.5 Kcal/Mol
GA216D Conformer 1: -7.3 Kcal/Mol
EA217K Conformer 1: -8.7 Kcal/Mol
AA220T Conformer 1: -8.5 Kcal/Mol
RA224Q Conformer 1: -8.5 Kcal/Mol
RA224W Conformer 1: -8.4 Kcal/Mol
PA225S Conformer 1: -7.7 Kcal/Mol
GA226A Conformer 1: -7.4 Kcal/Mol
GA226S Conformer 1: -7.6 Kcal/Mol
YA228H Conformer 1: -8.2 Kcal/Mol
TA229I Conformer 1: -7.8 Kcal/Mol
LA39P Conformer 1: -8.8 Kcal/Mol
CA40Y Conformer 1: -9.0 Kcal/Mol
GA41R Conformer 1: -8.8 Kcal/Mol
AA55T Conformer 1: -9.1 Kcal/Mol
AA55G Conformer 1: -8.4 Kcal/Mol