Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSKIIGIDLGTTNSAVAVLEGNEAKIIANPEGNRTTPSVVSFKNGEIQVGEVAKRQAVTNP-NTISSIKRHIG----------------------------EAGYKVDVEGKSYTPQEISAMILQYIKGFAEDYLGEKVEKAVITVPAYFNDAQRQATKDAGKIAGLEVERIVNEPTAAALAYGLDKTDRDEK-ILVFDLGGGTFDVSILELGDGVFDVLSTAGDNHLGGDDFDNKIIDYMVAEFKKENSIDLSQDKMALQRLKDAAEKAKKDLSGVSSTQISLPFITAGESGPLHLEMTLTRAKFDELTADLVERTKVPVRQALKDAGLSQSEIDEVILVGGSTRIPAVVEAVRK-ETGKEPNKSVNPDEVVAMGAAIQGGVITGDVKDVVLLDVTPLSLGIETMGGVFTKLIDRNTTIPTSKSQVFSTAADNQPAVDIHVLQGERPMAADNKTLGRFQLTDIPAAPRGIPQIEVTFDIDKNGIVNVSAKDLGTQKEQKITIKSSSGLTDEEIERMVKDAEANAEADKARKEEVDLRNDVDALLFSVDKTLKELEGKVDEEEVKKAETARDELKAAVEANNIEEMKTKRDALNEIVQNLTVKLYEQAAQQQAQENPEAAQGGADDVVDADFEEVDGDDK
4IO8 Chain:A (7-379)----IGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVALNPQNTVFDAKRLIGRKFGDPVVQSDMKHWPFQVINDGDKPKVQVSYKGDT--KAFYPEEISSMVLTKMKEIAEAYLGYPVTNAVITVPAYFNDSQRQATKDAGVIAGLNVLRIINEPTAAAIAYGLDRTGKGERNVLIFDLGGGTFDVSILTIDDGIFEVKATAGDTHLGGEDFDNRLVNHFVEEFKRKHKKDISQNKRAVRRLRTACERAKRTLS--SSTQASLEIDSLFEG--IDFYTSITRARFEELCSDLFRSTLEPVEKALRDAKLDKAQIHDLVLVGGSTRIPKVQKLLQDFFNGRDLNKSINPDEAVAYGAAVQAAI-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4IO8) :4IO8_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4IO8
Information :PDB CHAPERONE 07-JAN-13 XXXX

Ligand:

Ligand pdb file :4IO8_3FD_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :3FD_A_2
Ligand Type:non-polymer
Ligand Weight:556.407
Ligand Info:4-[[(2R,3S,4R,5R)-5-[6-AMINO-8-[(3,4-DICHLOROPHENYL)METHYLAMINO]PURIN-9-YL]-3,4-DIHYDROXY-OXOLAN-2-YL]METHOXYMETHYL]BENZONITRILE
Cofactor(s):
4IO8/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4IO8_3FD_A_2_Into_4IO8_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.70 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):5.77 [pKd]
Docking affinity (XScore Software):10.14 [pKd]
Docking affinity (DSX-Score Software):6.26 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.5 [pKd]

Useful files:

Alignment file with ligand : complex.pir