Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNEQASQNYSFQAEVAQLLHLVTHSLYSNPEIFLRELISNASDACDKLRFEGINHPEYYENDPNLHVRISLNKEDKTLTISDNGIGLSQQEAIDNLGTIAKSGTKDFMSKLTGDQQADAQLIGQFGVGFYSGFIVADKITVESRRAGLDASEGVRWISGGTGEFEVQQI--DKASRGTDIILHLRDNALDYLESYKVKQIVNKYSDHISLPIEMQKEVWQEEEAAEGEEPKGGQMVRTDEWEAINSASALWTRNKSEVTEEQYVEFYKNLTHDFEAPLAWAHNRVEGSTEYTQLLYIPSKAPHDIFTREAKAGIKLYVKRVFIMDDADNLIPNYLRFVQGVVDSADLPLNVSRELLQESRDVKTIREGNARRVLTLLDGLAKSEDEKDQEKFKTFYTEFGSVLKEGLGEDFGNRERILKLLRYATSTNDEVTTSFADYKARMKEGQKAIYYVTAESLAAAKNSPQLELFKKKGIEVLLMAERVDEWAMNFVHEFDGTPLKNVSKGAVDLGDLQDAEEKKALEQAAEQFKPVVEKLSDSLKAKTKEVRVTTRLVDSPACLVTSEGELSPQLIRMLKQAGQAVPEIKPILEINPEHPLVKKLEGSEQFDDLANVIFDQAVIAEGGLPEDPAAYVKRINSLLLK
1UYE Chain:A (16-224)----EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAG--ADISMIGQFGVGFYSAYLVAEKVTVITKH---NDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVEK---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 1UYE) :1UYE_CHAIN_A.gz

Template (Experimental Origine of Ligand):

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

Ligand:

Ligand pdb file :1UYE_PU9_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :PU9_A_2
Ligand Type:non-polymer
Ligand Weight:415.879
Ligand Info:8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE
Cofactor(s):
1UYE/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1UYE_PU9_A_2_Into_1UYE_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.88 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):7.29 [pKd]
Docking affinity (XScore Software):9.63 [pKd]
Docking affinity (DSX-Score Software):6.23 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.0 [pKd]

Useful files:

Alignment file with ligand : complex.pir