Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTVAMSIMISTEEIQAKVKELGEQINSHYANSDKELVLIGLLRGSVIFMADLCRTITKPHELDFMTVSSYGGGTTSSRDVKILKDLDGEIRGKDVLVVEDIIDSGNTLSKVVEMLQTREPNSIQLCTLVCKPSRREIDLEVKFLGFEVEDKFIVGYGLDYDQKYRHLPFIGEIGL
5KNS Chain:B (5-179)MKHTVEVMIPEAEIKARIAELGRQITERYKDSGSDMVLVGLLRGSFMFMADLCREVQVSHEVDFMTAS------STTRDVKILKDLDEDIRGKDVLIVEDIIDSGNTLSKVREILSLREPKSLAICTLLDKPSRREVNVPVEFIGFSIPDEFVVGYGIDYAQRYRHLPYIGKVIL
Receptor file (based on 5KNS) :5KNS_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :5KNS
Information :PDB TRANSFERASE/INHIBITOR XXXX

Ligand:

Ligand pdb file :5KNS_3L7_B_6.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :3L7_B_6
Ligand Type:non-polymer
Ligand Weight:437.282
Ligand Info:(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid
Cofactor(s):
5KNS/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5KNS_3L7_B_6_Into_5KNS_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):2.98 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):7.78 [pKd]
Docking affinity (XScore Software):7.56 [pKd]
Docking affinity (DSX-Score Software):5.99 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.1 [pKd]

Useful files:

Alignment file with ligand : complex.pir