Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSKSIEKFPKELVSPIAQLHSLVEKNSKLHIKELFAAEQDRFQNYSVKFD----QLVFDYSKHRITKSVLEQLFALAKTKQLTHWIERLFSQDKVNCTEQRAAMHWALRLPSEYS---KFPELTKQVHTQLQRMYVLVEKIHAGQYRGATGEVIQDVVNIGVGGSDLGPQMVTHALCDFKVKTAKPLNVHFVSTMDGSQLSDLLHQLRPETTLFIISSKSFGTIDTLSNAQTVRQWLEKALGKHDRVVKSHFIGVSTKAEKMTEWGIAPENQLLLWDWVGGRYSLWSCIGFPIALTIGIDGFQQLLAGAHAVDEHFQNTNFEQNIPVLMALLGIWNNNFLNIQTHAVLPYDGRLKYFAAYLQQLEMESNGKSVQRDGQKVELDTCPIVWGEVGPNAQHAFYQLLHQGTQAVSCDFIAPIQRYNADHFTYVENAEALIEQHHLALSNCLAQSRLLAFG------NEALDSA-----ELKNLPIYKQYEGNQPSSTLLLKELNPYSLGMLIALYEHKVFVQSVIWNINPFDQWGVEKGKQIADQLLPILNGAQNDLSALDASTRGLIKILLGKVDG
2CXQ Chain:A (21-549)-------------------------SANLKLRELFEADPERFNNFSLNLNTNHGHILVDYSKNLVSKEVMQMLVELAKSRGVEAARDNMFSGSKINYTEDRAVLHVALRNRSNTPIKVDGKDVMPEVNRVLDKMKSFCQRVRSGDWKGYTGKSITDIINIGIGGSDLGPLMVTEALKPYSKGGPR---VWFVSNIDGTHIAKTLASLSPETSLFIIASKTFTTQETITNAETAKEWFLEA-AKDPSAVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDHFEQLLSGAHWMDQHFLKTPLEKNAPVLLALLGIWYINCYGCETHALLPYDQYMHRFAAYFQQGDMESNGKYITKSGARVDHQTGPIVWGEPGTNGQHAFYQLIHQGTKMIPCDFLIPVQ-------TQHPIRKGL--HHKILLANFLAQTEALMKGKLPEEARKELQAAGKSPEDLEKLLPHKVFEGNRPTNSIVFTKLTPFILGALIAMYEHKIFVQGIMWDINSFDQWGVELGKQLAKKIEPELEGS-SAVTSHDSSTNGLISFI------
Receptor file (based on 2CXQ) :2CXQ_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2CXQ
Information :PDB ISOMERASE 30-JUN-05 XXXX

Ligand:

Ligand pdb file :2CXQ_S6P_C_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :S6P_C_3
Ligand Type:non-polymer
Ligand Weight:262.153
Ligand Info:SUGAR (D-SORBITOL-6-PHOSPHATE)
Cofactor(s):
2CXQ/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2CXQ_S6P_C_3_Into_2CXQ_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.56 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):5.71 [pKd]
Docking affinity (XScore Software):5.88 [pKd]
Docking affinity (DSX-Score Software):5.37 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.1 [pKd]

Useful files:

Alignment file with ligand : complex.pir