Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSEYPEGDSPLLQLQEVDSGRVGGHILSPIFNSSSPSLPVENHPICIPSPYTDLGHDFSTLPFYSPALLGYSTSPLSDCSSVRQSLSPTLFWPPHSHVSSLTLQQQSRLQQNHATSGTWTEHTPHDHVEEENSKPLVKRVADTEETSVSLRGKADMHYCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGHNDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMMKCGLRRDRSSYQQRGAQQKRLVRFSGRMRMTGPRSQEIKSIPRPLSGNEVVRISLSPEELISRIMEAEPPEIYLMKDMKKPFTEANVMMSLTNLADKELVHMISWAKKIPGFVELSLFDQVHLLECCWLEVLMLGLMWRSVNHPGKLIFSPDLCLSRDESSCVQGLVEIFDMLLAATSRFRELKLQREEYVCLKAMILLNSNMCLGSSEGGEDLQSRSKLLCLLDSVTDALVWAISKTGLSFQQRSTRLAHLLMLLSHIRHVSNKGMDHLHCMKMKKMVPLYDLLLEMLDAHIMHSSRLSHSGPRAPAAHKDNKSVQEAFPCSSQHGP
2QR9 Chain:B (10-254)-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTF---TLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHRLH---------------------------------
Receptor file (based on 2QR9) :2QR9_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2QR9
Information :PDB TRANSCRIPTION 27-JUL-07 XXXX

Ligand:

Ligand pdb file :2QR9_HZ3_B_6.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :HZ3_B_6
Ligand Type:non-polymer
Ligand Weight:394.380
Ligand Info:DIMETHYL (1R,4S)-5,6-BIS(4-HYDROXYPHENYL)-7-OXABICYCLO[2.2.1]HEPTA-2,5-DIENE-2,3-DICARBOXYLATE
Cofactor(s):
2QR9/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2QR9_HZ3_B_6_Into_2QR9_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.22 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-2.53 [pKa]
Docking affinity (XScore Software):-3.46 [pKa]
Docking affinity (DSX-Score Software):-4.25 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.4 [pKa]

Useful files:

Alignment file with ligand : complex.pir