Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSAIQAAWPSGTECIAKYNFHGTAEQDLPFCKGDVLTIVAVTKDPNWYKAKNKVGREGIIPANYVQKREGVKAGTKLSLMPWFHGKITREQAERLLYPPETGLFLVRESTNYPGDYTLCVSCDGKVEHYRIMYHA-SKLSIDEEVYFENLMQLVEHYTSDADGLCTRL--IKPKVMEGTVAAQDEFYRSGWALNMKELKLLQTIGKGEFGDVMLGDYRGNK--VAVKCIKNDAT-AQAFLAEASVMTQLRHSNLVQLLGVIVEEKGGLYIVTEYMAKGSLVDYLRSRGRSVLGGDCLLKFSLDVCEAMEYLEGNNFVHRDLAARNVLVSEDNVAKVSDFGLTK----EASSTQDTGKLPVKWTAPEALREKKFSTKSDVWSFGILLWEIYSFGRVPYPRIPLKDVVPRVEKGYKMDAPDGCPPAVYEVMKNCWHLDAAMRPSFLQLREQLEHIKTHELHL
2FO0 Chain:A (44-471)--------------VALYDFVASGDNTLSITKGEKLRVLGYNHNGEWCEAQTKNG-QGWVPSNYITPVNSLEKHS------WYHGPVSRNAAEYLLSSGINGSFLVRESESSPGQRSISLRYEGRVYHYRINTASDGKLYVSSESRFNTLAELVHHHSTVADGLITTLHYPAPKRNKPTVYGVSPNYDK-WEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPP-FYIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRNLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFE---------
Receptor file (based on 2FO0) :2FO0_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2FO0
Information :PDB TRANSFERASE 12-JAN-06 XXXX

Ligand:

Ligand pdb file :2FO0_P16_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :P16_A_3
Ligand Type:non-polymer
Ligand Weight:427.289
Ligand Info:6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE
Cofactor(s):
2FO0/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2FO0_P16_A_3_Into_2FO0_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):7.76 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):10.20 [pKd]
Docking affinity (XScore Software):11.37 [pKd]
Docking affinity (DSX-Score Software):7.53 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):9.2 [pKd]

Useful files:

Alignment file with ligand : complex.pir