Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTAPPVHDRAHHPVRDVIVIGSGPAGYTAALYAARAQLAPLVFEG-----TSFGGALMTTTDVENYPGFRNGITGPELMDEMREQALRFGADLRMEDVESVSLHG-PLK--SVVTADGQTHRARAVILAMGAAARYLQVPGEQELLGRGVSSCATCDGF-FFRDQDIAVIGGGDSAMEEATFLTRFARSVTLVHRRDEFRASKIMLDRARNNDKIRFLTNHTVVAVDGD-TTVTGLRVRDTNTGAETTLPVTGVFVAIGHEPRSGLVREAIDVDPDGYVLVQGRTTSTSLPGVFAAGDLVDRTYRQAVTAAGSGCAAAIDAERWLAEHAATGEADSTDALIGAQR
3ITJ Chain:C (19-334)----------SHVHNKVTIIGSGPAAHTAAIYLARAEIKPILYEGMMANGIAAGGQLTTTTEIENFPGFPDGLTGSELMDRMREQSTKFGTEIITETVSKVDLSSKPFKLWTEFNEDAEPVTTDAIILATGASAKRMHLPGEETYWQKGISACAVCDGAV-FRNKPLAVIGGGDSACEEAQFLTKYGSKVFMLVRKDHLRAST---KRAEKNEKIEILYNTVALEAKGDGKLLNALRIKNTKKNEETDLPVSGLFYAIGHTPATKIVAGQVDTDEAGYIKTVPGSSLTSVPGFFAAGDVQDSKYRQAITSAGSGCMAALDAEKYL--------------------
Receptor file (based on 3ITJ) :3ITJ_CHAIN_C.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3ITJ
Information :PDB OXIDOREDUCTASE 28-AUG-09 XXXX

Ligand:

Ligand pdb file :3ITJ_CIT_C_12.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :CIT_C_12
Ligand Type:non-polymer
Ligand Weight:192.125
Ligand Info:CITRIC ACID
Cofactor(s):
3ITJ/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3ITJ_CIT_C_12_Into_3ITJ_CHAIN_C.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):0 [pKa]
Docking affinity (XScore Software):-4.31 [pKa]
Docking affinity (DSX-Score Software):-3.23 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.8 [pKa]

Useful files:

Alignment file with ligand : complex.pir