Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGGRRMPLWALLLLWTSCSFSLPTDTASFGRILLKKMPSVREILEERGVDMTRISAEWGEFIKKSSFTNVTSPVVLTNYLDTQYYGEIGIGTPSQTFKVIFDTGSANLWVPSTKCGPLYTACEIHNLYDSSESSSYMENGTEFTIHYGSGKVKGFLSQDVVTVGGIIVTQTFGEVTELPLIPFMLAKFDGVLGMGFPAQAVDGVIPVFDHILSQRVLKEEVFSVYYSRE-SHLLGGEVVLGGSDPQHYQGNFHYVSISKAGSWQITMKGVSVGPATLLCEEGCMAVVDTGTSYISGPTSSLQLIMQALGVKEKRANNYVVNCSQVPTLPDISFYLGGRTYTLSNMDYVQKNPFRNDDLCILALQGLDIPPPTGPVWVLGATFIRKFYTEFDRHNNRIGFALAR
3G70 Chain:A (5-340)--------------------------------------------------------------------NTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDS--SLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAK-KRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Receptor file (based on 3G70) :3G70_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3G70
Information :PDB HYDROLASE 09-FEB-09 XXXX

Ligand:

Ligand pdb file :3G70_DMS_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :DMS_A_4
Ligand Type:non-polymer
Ligand Weight:78.129
Ligand Info:DIMETHYL SULFOXIDE
Cofactor(s):
3G70/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3G70_DMS_A_4_Into_3G70_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):2.14 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):0 [pKa]
Docking affinity (XScore Software):-3.03 [pKa]
Docking affinity (DSX-Score Software):-3.50 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.3 [pKa]

Useful files:

Alignment file with ligand : complex.pir