Protein/Ligand Complex result page :


Receptor Model:

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

Template (Experimental Origine of Ligand):

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

Ligand:

Ligand pdb file :1WKG_POI_D_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :POI_D_4
Ligand Type:non-polymer
Ligand Weight:405.344
Ligand Info:N~2~-ACETYL-N~5~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-ORNITHINE
Cofactor(s):
1WKG/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1WKG_POI_D_4_Into_1WKG_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.99 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):6.72 [pKd]
Docking affinity (XScore Software):5.12 [pKd]
Docking affinity (DSX-Score Software):6.25 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.8 [pKd]

Useful files:

Alignment file with ligand : complex.pir