Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMRVAVLSGAGISAESGVPTFRDDKNGLWARFDPYELSSTQGWLRNPERVWGWYLWRHYLVANVEPNDGHRAIAAW-----QDHAEVSVITQNVDDLHERAGSGAVHHLHGSLFEFRCARCG-------VPYTDAL-------PEMPEPAIEVEP-PVCD---CGGLIRPDIVWFGEPLPEEPWRSAVEATGSADVMVVVGTSAIVYPAAGLPDLALARGTAVIEVNPEPTPLSGSATISIRESASQALPGLLERLPALLK
4UU8 Chain:B (26-275)--IAIITGAGVSAESGVPTFRG-PGGFWRKWQAQDLATPEAFSRDPSLVWEFYHYRREVMRSKMPNPAHLAIAECEARLGQQGRSVVIITQNIDELHHRAGSKHVYEIHGSLFKTRCMSCGEVKANHKSPICPALDGKGAPDPNTKEARIPVELLPRCERKSCNGLLRPHVVWFGETLDSDILTAVERELEKCDLCLVVGTSSIVYPAAMFAPQVASRGVPVAEFNMECTPATQRFKYHFEGPCGSTLPPALE-------
Receptor file (based on 4UU8) :4UU8_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4UU8
Information :PDB HYDROLASE 24-JUL-14 XXXX

Ligand:

Ligand pdb file :4UU8_EDO_B_9.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :EDO_B_9
Ligand Type:non-polymer
Ligand Weight:62.068
Ligand Info:1,2-ETHANEDIOL
Cofactor(s):
4UU8/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4UU8_EDO_B_9_Into_4UU8_CHAIN_B.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):-2.65 [pKa]
Docking affinity (DSX-Score Software):-3.55 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.1 [pKa]

Useful files:

Alignment file with ligand : complex.pir