Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMDTQHSALNARKQQATPRGVGVMCQWYAEKAENATIWDKEGNQFIDFAGGIAVLNTGHRHPKVIAAVTEQLTKFTHTAYQV-TP-----YESYVA-LAERINERAPIAGPAKAAFFTTGAEAVENAVKIARCYTGRHGIITFGNGFHGRSFMTMAMTGKTAPYKRDFGVMPAGVFHARYPVPAKGISVDAAIESVEDIFSEDI------APHDVAVIVLEPVQGEGGFNVVPAEFLKRLRAICDKHGILLVADEVQSGFARTGKLFAMNHYETKADLITMAKSLGGGFPISGVVGRAEVMDAPNPGGLGGTYAGSPIAVAAAHAVIDAIEEENLCDRANELGAELVATLKDIQQATGDVVTDIRALGSMVAVELETAEQAKVVQNYAMENGLLLLTCGKYGNVIRFLYPLTIPAEQFRQGLDILKQGFATLKAGSAKAMEQSA
1WKH Chain:B (33-391)-----------------------------RGQGARVWDAEGNEYIDCVGGYGVANLGHGNPEVVEAVKRQAETLMAMPQTLPTPMRGEFYRTLTAILPPELNRVFPV---------NSGTEANEAALKFARAHTGRKKFVAAMRGFSGRTMGSLSVTWEPK-YREPF--LPL-------------------VEPVEFIPYNDVEALKRAVDEETAAVILEPVQGEGGVRPATPEFLRAAREITQEKGALLILDEIQTGMGRTGKRFAFEHFGIVPDILTLAKALGGGVPLGVAVMREEVARSMPKGGHGTTFGGNPLAMAAGVAAIRYLERTRLWERAAELGPWFMEKLRAIPSPK---IREVRGMGLMVGLELKE-KAAPYIARLEKEHRVLALQAGP--TVIRFLPPLVIEKEDLERVVEAVR------------------
Receptor file (based on 1WKH) :1WKH_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1WKH
Information :PDB TRANSFERASE 31-MAY-04 XXXX

Ligand:

Ligand pdb file :1WKH_PPE_D_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :PPE_D_4
Ligand Type:non-polymer
Ligand Weight:379.283
Ligand Info:4-[(1,3-DICARBOXY-PROPYLAMINO)-METHYL]-3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM
Cofactor(s):
1WKH/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1WKH_PPE_D_4_Into_1WKH_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):Error [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):9.28 [pKd]
Docking affinity (XScore Software):5.16 [pKd]
Docking affinity (DSX-Score Software):5.49 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.6 [pKd]

Useful files:

Alignment file with ligand : complex.pir