Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNEQASQNYSFQAEVAQLLHLVTHSLYSNPEIFLRELISNASDACDKLRFEGINHPEYYENDPNLHVRISLNKEDKTLTISDNGIGLSQQEAIDNLGTIAKSGTKDFMSKLTGDQQADAQLIGQFGVGFYSGFIVADKITVESRRAGLDASEGVRWISGGTGEFEVQQI--DKASRGTDIILHLRDNALDYLESYKVKQIVNKYSDHISLPIEMQKEVWQEEEAAEGEEPKGGQMVRTDEWEAINSASALWTRNKSEVTEEQYVEFYKNLTHDFEAPLAWAHNRVEGSTEYTQLLYIPSKAPHDIFTREAKAGIKLYVKRVFIMDDADNLIPNYLRFVQGVVDSADLPLNVSRELLQESRDVKTIREGNARRVLTLLDGLAKSEDEKDQEKFKTFYTEFGSVLKEGLGEDFGNRERILKLLRYATSTNDEVTTSFADYKARMKEGQKAIYYVTAESLAAAKNSPQLELFKKKGIEVLLMAERVDEWAMNFVHEFDGTPLKNVSKGAVDLGDLQDAEEKKALEQAAEQFKPVVEKLSDSLKAKTKEVRVTTRLVDSPACLVTSEGELSPQLIRMLKQAGQAVPEIKPILEINPEHPLVKKLEGSEQFDDLANVIFDQAVIAEGGLPEDPAAYVKRINSLLLK
1UYH Chain:A (16-223)----EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAG--ADISMIGQFGVGFYSAYLVAEKVTVITKH---NDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 1UYH) :1UYH_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1UYH
Information :PDB CHAPERONE 02-MAR-04 XXXX

Ligand:

Ligand pdb file :1UYH_PU0_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :PU0_A_2
Ligand Type:non-polymer
Ligand Weight:359.403
Ligand Info:9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE
Cofactor(s):
1UYH/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1UYH_PU0_A_2_Into_1UYH_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.18 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):6.62 [pKd]
Docking affinity (XScore Software):9.66 [pKd]
Docking affinity (DSX-Score Software):6.17 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.7 [pKd]

Useful files:

Alignment file with ligand : complex.pir