Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSLPKPNNQTTVVITGASSGIGVELARGLAGRGFPLMLVARRR-ERLDELADQLRQEHCVGVEVLPLDLADTQARAQLADRLRSDAIAGL---CNSAGFGTSGRFWELPFARESEEVVLNALALMELTHAALPGMVKRGAGAVLNIASIAGFQPIPYMAVYSATKAFVLTFSEAVQEELHGTGVSVTALCPGPVPTEWAEIASAERFSIPLAQVSPHDVAEAAIAGMLSGKRTVVPGIVPKFVSTSGRFAPRSLLLPAIRIGNRLRGGPSR
3W8F Chain:A (8-190)------------VVTGSTSGIGLAMATELAKAGADVVINGFGQPEDIERERSTLESKFGVKAYYLNADLSDAQATRDFIAK-AAEALGGLDILVNNAGIQHTAPIEEFPVDKWNAIIALNLSAVFHGTAAALPIMQKQGWGRIINIASAHGLVASVNKSAYVAAKHGVVGLTKVTALENAGKGITCNAICPGWVRT---------------------------------------------------------------------------
Receptor file (based on 3W8F) :3W8F_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3W8F
Information :PDB OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 12-MAR-13 XXXX

Ligand:

Ligand pdb file :3W8F_MLA_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :MLA_A_3
Ligand Type:non-polymer
Ligand Weight:104.062
Ligand Info:MALONIC ACID
Cofactor(s):
3W8F/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3W8F_MLA_A_3_Into_3W8F_CHAIN_A.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):-3.34 [pKa]
Docking affinity (DSX-Score Software):-3.75 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.5 [pKa]

Useful files:

Alignment file with ligand : complex.pir