Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSVELAPALEEVLRPVLGDVTVENLQRLTGGASRTTWAFSAHARSRSGTAHARSESDTAHARSESDTAQTGGAGRPLILRTGARDD-IHASMELEAKVQQRAAA-AGAPVPHIVNADNSPA--------AVGAPYLICDAIAGETIVRRIFRGLDDGGRARLLEQCATALAAIHRADPAGIGLT--SP------D---DLAGWRSRLDEIG---DTTATFEWTFRRLADAR----PEPSPMRLVHGDFRMGNLIVDES---GLAAVLDWELTHIGEIYEDLAWFCIRAWRFGAPETLGAGGLGSVETFLQAYESAADTSLDRNTFRWWLTVATLRWGVICRHQAERHLSGESPSVELAAIGRRVSETEWDLLELLSGGGPR
6EF6 Chain:A (28-311)------VTIAQQALTHYDVSDNASLRLL-NLSENATYLVEDGE---H----------------------------QSILRVHRQDYHQPHEIESELDWLAALRTDSDVTVPTVVPARDGRRVVTVDPAD-VPRHVVHFEMVGGAEPDEES---LT----LDDFQTLGRITASLHEHSQRWTRPAGFGRFSWDWEHCLGDTPRWGRWQDAEGVGASETALLTRAQDLLHRKLEEYGSGPDRYGLIHADLRLANLLVDSSTPQRTITVIDFDDCGFGWYFYDFGTAVSFIEHDP-------RLGEWQESWVAGYRSRRE--LPAADEAMLPSFVFLRR---------------------------------------------
Receptor file (based on 6EF6) :6EF6_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :6EF6
Information :PDB TRANSFERASE XXXX

Ligand:

Ligand pdb file :6EF6_BEZ_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :BEZ_A_2
Ligand Type:non-polymer
Ligand Weight:122.121
Ligand Info:BENZOIC ACID
Cofactor(s):
6EF6/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 6EF6_BEZ_A_2_Into_6EF6_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):2.63 [pKd]
Docking affinity (XScore Software):4.68 [pKd]
Docking affinity (DSX-Score Software):4.31 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):3.9 [pKd]

Useful files:

Alignment file with ligand : complex.pir