Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSK--IIGIDLGTTNSAVAVLEGNEAKIIANPEGNRTTPSVVSFKNGEIQVGEVAKRQAVTNP-NTISSIKRHIG---------------------EAGY-KVDVE----GKSYTPQEISAMILQYIKGFAEDYLGEKVEKAVITVPAYFNDAQRQATKDAGKIAGLEVERIVNEPTAAALAYGLDKTDRDEK-ILVFDLGGGTFDVSILELGDGVFDVLSTAGDNHLGGDDFDNKIIDYMVAEFKKENSIDLSQDKMALQRLKDAAEKAKKDLSGVSSTQISLPFITAGESGPLHLEMTLTRAKFDELTADLVERTKVPVRQALKDAGLSQSEIDEVILVGGSTRIPAVVEAVRK-ETGKEPNKSVNPDEVVAMGAAIQGGVITGDVKDVVLLDVTPLSLGIETMGGVFTKLIDRNTTIPTSKSQVFSTAADNQPAVDIHVLQGERPMAADNKTLGRFQLTDIPAAPRGIPQIEVTFDIDKNGIVNVSAKDLGTQKEQKITIKSSSGLTDEEIERMVKDAEANAEADKARKEEVDLRNDVDALLFSVDKTLKELEGKVDEEEVKKAETARDELKAAVEANNIEEMKTKRDALNEIVQNLTVKLYEQAAQQQAQENPEAAQGGADDVVDADFEEVDGDDK
5AQV Chain:A (9-386)---GPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLS--SSTQASIEIDSLYEG--IDFYTSITRARFEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAILS---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 5AQV) :5AQV_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :5AQV
Information :PDB CHAPERONE 22-SEP-15 XXXX

Ligand:

Ligand pdb file :5AQV_KC7_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :KC7_A_3
Ligand Type:non-polymer
Ligand Weight:381.430
Ligand Info:(1R,2S,3R,5R)-3-((5-(BENZYLOXY)QUINAZOLIN-4-YL)AMINO)-5-(HYDROXYMETHYL)CYCLOPENTANE-1,2-DIOL
Cofactor(s):
5AQV/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5AQV_KC7_A_3_Into_5AQV_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.93 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):6.62 [pKd]
Docking affinity (XScore Software):6.41 [pKd]
Docking affinity (DSX-Score Software):6.25 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.8 [pKd]

Useful files:

Alignment file with ligand : complex.pir