Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNAHVTSREGVNEFDDGIVIVGGGLAAARTAEQLRRAGYSGRLTIVSDEVHLPYDRPPLSKEVL-RSEVDDVALKPREFYDEKDIALRLGSAAVSLDTGEQTVTLADGTVLGYDELVIATGLVPRRIPSLPDLD-GIRVLRSFDESMALRKHASAARHAVVVGAGFIGCEVAASLRGLGVDVVLVEPQPAPLASVLGEQIGQLVTRLHRDEGVDVRTGVTVAEVRGKGHVDAVVLTD-GTELPADLVVVGIGSTPATEWLEGSGVEVDNGVICDKAGRTSAPNVWALGDVASWRDPM-GHQARVEHWSNVADQARVVVPAMLGTDVPTGVVVPYFWSDQYDVKIQCLGEPHATD--VVHLVEDDGRKFLAYYERDGVLVGVVGGGMAGKVMKVRGKIAAGAPIAEVLDQTQA
2GR2 Chain:A (10-385)-----------------VVVLGAGLASVSFVAELRQAGYQGLITVVGDEAERPYDRPPLSKDFMAHGDAEKIRLDCKR---APEVEWLLGVTAQSFDPQAHTVALSDGRTLPYGTLVLATGAAPRALPTLQGATMPVHTLRTLEDARRIQAGLRPQSRLLIVGGGVIGLELAATARTAGVHVSLVETQPRLMSRAAPATLADFVARYHAAQGVDLRFERSV-----TGSVDGVVLLDDGTRIAADMVVVGIGVLANDALARAAGLACDDGIFVDAYGRTTCPDVYALGDVTRQRNPLSGRFERIETWSNAQNQGIAVARHLVDPTAPGYAELPWYWSDQGALRIQVAGLASGDEEIVRGEVSLDAPKFTLIELQKGRIVGATCVNNARDFAPLRRLLAVGA-----------
Receptor file (based on 2GR2) :2GR2_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2GR2
Information :PDB OXIDOREDUCTASE 22-APR-06 XXXX

Ligand:

Ligand pdb file :2GR2_APR_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :APR_A_3
Ligand Type:non-polymer
Ligand Weight:559.319
Ligand Info:ADENOSINE-5-DIPHOSPHORIBOSE
Cofactor(s):
2GR2/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2GR2_APR_A_3_Into_2GR2_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-1.06 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-7.29 [pKa]
Docking affinity (XScore Software):-8.46 [pKa]
Docking affinity (DSX-Score Software):-7.04 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-6.0 [pKa]

Useful files:

Alignment file with ligand : complex.pir