Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNEQASQNYSFQAEVAQLLHLVTHSLYSNPEIFLRELISNASDACDKLRFEGINHPEYYENDPNLHVRISLNKEDKTLTISDNGIGLSQQEAIDNLGTIAKSGTKDFMSKLTGDQQADAQLIGQFGVGFYSGFIVADKITVESRRAGLDASEGVRWISGGTGEFEVQQI--DKASRGTDIILHLRDNALDYLESYKVKQIVNKYSDHISLPIEMQKEVWQEEEAAEGEEPKGGQMVRTDEWEAINSASALWTRNKSEVTEEQYVEFYKNLTHDFEAPLAWAHNRVEGSTEYTQLLYIPSKAPHDIFTREAKAGIKLYVKRVFIMDDADNLIPNYLRFVQGVVDSADLPLNVSRELLQESRDVKTIREGNARRVLTLLDGLAKSEDEKDQEKFKTFYTEFGSVLKEGLGEDFGNRERILKLLRYATSTNDEVTTSFADYKARMKEGQKAIYYVTAESLAAAKNSPQLELFKKKGIEVLLMAERVDEWAMNFVHEFDGTPLKNVSKGAVDLGDLQDAEEKKALEQAAEQFKPVVEKLSDSLKAKTKEVRVTTRLVDSPACLVTSEGELSPQLIRMLKQAGQAVPEIKPILEINPEHPLVKKLEGSEQFDDLANVIFDQAVIAEGGLPEDPAAYVKRINSLLLK
4U93 Chain:A (17-223)-----VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAG--ADISMIGQFGVGFYSAYLVAEKVTVITKH---NDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4U93) :4U93_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4U93
Information :PDB CHAPERONE 05-AUG-14 XXXX

Ligand:

Ligand pdb file :4U93_990_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :990_A_2
Ligand Type:non-polymer
Ligand Weight:379.388
Ligand Info:(7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one
Cofactor(s):
4U93/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4U93_990_A_2_Into_4U93_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):6.71 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):9.24 [pKd]
Docking affinity (XScore Software):9.49 [pKd]
Docking affinity (DSX-Score Software):6.65 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):8.0 [pKd]

Useful files:

Alignment file with ligand : complex.pir