Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGCVFCKKLEPVATAKEDAGLEGDFRSYGAADHYGPDPTKARPASSFAHIPNYSNFSSQAINPGFLDSGTIRGVSGIGVTLFIALYDYEARTEDDLTFTKGEKFHILNNTEGDWWEARSLSSGKTGCIPSNYVAPVDSIQAEEWYFGKIGRKDAERQLLSPGNPQGAFLIRESETTKGAYSLSIRDWDQTRGDHVKHYKIRKLDMGGYYITTRVQFNSVQELVQHYMEVNDGLCNLLIAPCTIMKPQTLGLAKDAWEISRSSITLERRLGTGCFGDVWLGTWNGSTKVAVKTLKPGTMSPKAFLEEAQVMKLLRHDKLVQLYAVVSEEPIYIVTEFMCHGSLLDFLKNPEGQDLRLPQLVDMAAQVAEGMAYMERMNYIHRDLRAANILVGERLACKIADFGLARLIKDDEYNPCQGSKFPIKWTAPEAALFGRFTIKSDVWSFGILLTELITKGRIPYPGMNKREVLEQVEQGYHMPCPPGCPASLYEAMEQTWRLDPEERPTFEYLQSFLEDYFTSAEPQYQPGDQT
4AGW Chain:A (10-284)------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------KDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADF-------------------PIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGE--
Receptor file (based on 4AGW) :4AGW_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4AGW
Information :PDB TRANSFERASE 01-FEB-12 XXXX

Ligand:

Ligand pdb file :4AGW_MES_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :MES_A_4
Ligand Type:non-polymer
Ligand Weight:195.233
Ligand Info:2-(N-MORPHOLINO)-ETHANESULFONIC ACID
Cofactor(s):
4AGW/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4AGW_MES_A_4_Into_4AGW_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0.57 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):0 [pKa]
Docking affinity (XScore Software):-2.33 [pKa]
Docking affinity (DSX-Score Software):-4.00 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.2 [pKa]

Useful files:

Alignment file with ligand : complex.pir