Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMKTKDAVAVVTGGASGLGLATTKRLLDAGAQVVVVDL---RGDDVVGGLGDRARFAQADVTDEAAVSNALELA-DSLGPVRVVVNCAGTGNAIRVL--SRDGVFPLAAFRKIVDINLVGTFNVLRLGAERIAKTEP-IGEERGVIINTASVAAFDGQIGQAAYSASKGGVVGMTLPIARDLASKLIRVVTIAPGLFDTPLLASLPAEAKASLGQQVPHPSRLGNPDEYGALVLHIIENPMLNGEVIRLDGAIRMAPR
1E6W Chain:C (8-260)---KGLVAVITGGASGLGLSTAKRLVGQGATAVLLDVPNSEGETEAKKLGGNCIFAPANVTSEKEVQAALTLAKEKFGRIDVAVNCAGIAVAIKTYHEKKNQVHTLEDFQRVINVNLIGTFNVIRLVAGVMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVVTIAPGLFATPLLT-------NFLASQVPFPSRLGDPAEYAHLVQMVIENPFLNGEVIRLDGAIRMQP-
Receptor file (based on 1E6W) :1E6W_CHAIN_C.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1E6W
Information :PDB DEHYDROGENASE 23-AUG-00 XXXX

Ligand:

Ligand pdb file :1E6W_EST_L_9.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :EST_L_9
Ligand Type:non-polymer
Ligand Weight:272.386
Ligand Info:ESTRADIOL
Cofactor(s):
1E6W/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1E6W_EST_L_9_Into_1E6W_CHAIN_C.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-1.64 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):0 [pKa]
Docking affinity (XScore Software):-6.55 [pKa]
Docking affinity (DSX-Score Software):-4.45 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-4.2 [pKa]

Useful files:

Alignment file with ligand : complex.pir