Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTVAMSIMISTEEIQAKVKELGEQINSHYANSDKELVLIGLLRGSVIFMADLCRTITKPHELDFMTVSSYGGGTTSSRDVKILKDLDGEIRGKDVLVVEDIIDSGNTLSKVVEMLQTREPNSIQLCTLVCKPSRREIDLEVKFLGFEVEDKFIVGYGLDYDQKYRHLPFIGEIGL
5KNR Chain:A (5-179)MKHTVEVMIPEAEIKARIAELGRQITERYKDSGSDMVLVGLLRGSFMFMADLCREVQVSHEVDFMTASSYG-----TRDVKILKDLDEDIRGKDVLIVEDIIDSGNTLSKVREILSLREPKSLAICTLLDKPSRREVNVPVEFIGFSIPDEFVVGYGIDYAQRYRHLPYIGKVIL
Receptor file (based on 5KNR) :5KNR_CHAIN_A.gz

Template (Experimental Origine of Ligand):

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

Ligand:

Ligand pdb file :5KNR_3L5_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :3L5_A_3
Ligand Type:non-polymer
Ligand Weight:454.313
Ligand Info:(2-{[2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl][2-(2-phosphonoethoxy)ethyl]amino}ethyl)phosphonic acid
Cofactor(s):
5KNR/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5KNR_3L5_A_3_Into_5KNR_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.65 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):5.56 [pKd]
Docking affinity (XScore Software):7.63 [pKd]
Docking affinity (DSX-Score Software):6.63 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.9 [pKd]

Useful files:

Alignment file with ligand : complex.pir