Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSDVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDVDQREAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKQEEEEMDFRSGSPSDNSGAEEMEVSLAKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSR-ERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKT-FCGTPEYLAPEVLED-----NDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEE--IRFP---RTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITITPPDQDDSMECVDSERRPHFPQFSYSASGTA
4AW2 Chain:A (69-406)----------------------------------------------------------------------------------------------------------------------------------------------MRLHREDFEILKVIGRGAFGEVAVVKLKNADKVFAMKILNKWEMLKRAETACFREERDVLVNGDSKWITTLHYAFQDDNNLYLVMDYYVGGDLLTLLSKFEDRLPEEMARFYLAEMVIAIDSVHQL-HYVHRDIKPDNILMDMNGHIRLADFGSCLKLMEDGTVQSSVAVGTPDYISPEILQAMEGGKGRYGPECDWWSLGVCMYEMLYGETPFYAESLVETYGKIMNHKERFQFPTQVTDVSENAKDLIRRLIC-SREHRLG--QNGIEDFKKHPFFSGIDWDNI--RNCEAPYIPEVSSPTDTSNFDVD---------------------SGHHLPFVGFTYTSSCVL
Receptor file (based on 4AW2) :4AW2_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4AW2
Information :PDB TRANSFERASE 30-MAY-12 XXXX

Ligand:

Ligand pdb file :4AW2_EDO_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :EDO_A_4
Ligand Type:non-polymer
Ligand Weight:62.068
Ligand Info:1,2-ETHANEDIOL
Cofactor(s):
4AW2/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4AW2_EDO_A_4_Into_4AW2_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0.08 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):0 [pKa]
Docking affinity (XScore Software):-3.36 [pKa]
Docking affinity (DSX-Score Software):-3.93 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.6 [pKa]

Useful files:

Alignment file with ligand : complex.pir