Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMKTKDAVAVVTGGASGLGLATTKRLLDAGAQVVVVDLR------GDDVVGGLGDRARFAQADVTDEAAVSNALELADS-LGPVRVVVNCAGTGNAIRVLSRDGVFPLAAFRKIVDINLVGTFNVLRLGAERIAKTEPIGEERGVIINTASVAAFDGQ-IGQAAYSASKGGVVGMTLPIARDLASKLIRVVTIAPGLFDTPLLASLPAEAKASLGQQVPH-P-SRLGNPDEYGALVLHIIEN--PMLNGEVIRLDGAIRMAPR
4WEC Chain:A (32-273)------VAVITGGASGIGLATGRRLRAEGATVVVGDIDPTTGKAAADELEGL-----FVPVDVSEQEAVDNLFDTAASTFGRVDIAFNNAGISPPEDDLIENTDLP--AWQRVQDINLKSVYLSCRAALRHMV---PAG--KGSIINTASFVAVMGSATSQISYTASKGGVLAMSRELGVQYARQGIRVNALCPGPVNTPLLQELFAKDPERAARRLVHIPLGRFAEPEELAAAVAFLASDDASFITGSTFLVDGGISSA--
Receptor file (based on 4WEC) :4WEC_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4WEC
Information :PDB OXIDOREDUCTASE 09-SEP-14 XXXX

Ligand:

Ligand pdb file :4WEC_NAD_A_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :NAD_A_5
Ligand Type:non-polymer
Ligand Weight:663.425
Ligand Info:NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Cofactor(s):
4WEC/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4WEC_NAD_A_5_Into_4WEC_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):8.34 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-2.21 [pKa]
Docking affinity (XScore Software):-8.31 [pKa]
Docking affinity (DSX-Score Software):-5.72 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-5.4 [pKa]

Useful files:

Alignment file with ligand : complex.pir