Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTAPPVHDRAHHPVRDVIVIGSGPAGYTAALYAARAQLAPLVFEGTSFGGALMTTTDVENYPGFRNGITGPELMDEMREQALRFGAD---LRMEDVESVS------LHGPLKSVVTADGQTHRARAVILAMGAAARYLQVPGEQELLGRGVSSCATCDGFFFRDQDIAVIGGGDSAMEEATFLTRFARSVTLVHRRDEFRASKIMLDRARNNDKIRFLTNHTVVAVDGD-TTVTGLRVRDTNTGAETTLPVTGVFVAIGHEPRSGLVREAIDVDPDGYVLVQGRTTSTSLPGVFAAGDLVDRTYRQAVTAAGSGCAAAIDAERWLAEHAATGEADSTDALIGAQR
4YKG Chain:A (214-515)---------------DVLIVGSGPAGAAAAIYSARKGIRTGLM-GERFGGQILDTVDIENY------ISVPKTEGQKLAGALKVHVDEYDVDVIDSQSASKLIPAAVEGGLHQIETASGAVLKARSIIVATGAKWRNMNVPGEDQYRTKGVTY-PHCDGPLFKGKRVAVIGGGNSGVEAAIDLAGIVEHVTLLEFAPEMKADQVLQDKLRSLKNVDIILNAQTTEVKGDGSKVVGLEYRDRVSGDIHNIELAGIFVQIGLLPNTNWLEGAVERNRMGEIIIDAK-CETNVKGVFAAGDCTTVPYKQIIIATGEGAKASLSAFDYL--------------------
Receptor file (based on 4YKG) :4YKG_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4YKG
Information :PDB OXIDOREDUCTASE 04-MAR-15 XXXX

Ligand:

Ligand pdb file :4YKG_GOL_A_19.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :GOL_A_19
Ligand Type:non-polymer
Ligand Weight:92.094
Ligand Info:GLYCEROL
Cofactor(s):
4YKG/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4YKG_GOL_A_19_Into_4YKG_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0.53 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):0 [pKa]
Docking affinity (XScore Software):-2.55 [pKa]
Docking affinity (DSX-Score Software):-3.75 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.1 [pKa]

Useful files:

Alignment file with ligand : complex.pir