Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSAIQAAWPSGTECIAKYNFHGTAEQDLPFCKGDVLTIVAVTKDPNWYKAKNKVGREGIIPANYVQKREGVKAGTKLSLMPWFHGKITREQAERLLYPPETGLFLVRESTNYPGDYTLCVSCDGKVEHYRIMYHASKLSIDEEVYFENLMQLVEHYTSDADGLCTRLIKPKVMEGTVAAQDEFYRSGWALNMKELKLLQTIGKGEFGDVMLGDYR--GNKVAVKCIKND-ATAQAFLAEASVMTQLRHSNLVQLLGVIVEEKGGLYIVTEYMAKGSLVDYLRSRGRSVLGGDCLLKFSLDVCEAMEYLEGNNFVHRDLAARNVLVSEDNVAKVSDFGLTKEASST----QDTGKLPVKWTAPEALREKKFSTKSDVWSFGILLWEIYSFGRVPYPRIPLKDVVPRVEKGYKMDAPDGCPPAVYEVMKNCWHLDAAMRPSFLQLREQLEHIKTHELHL
3KFA Chain:B (6-273)-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREP-PFYIITEFMTYGNLLDYLRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQES---
Receptor file (based on 3KFA) :3KFA_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3KFA
Information :PDB TRANSFERASE 27-OCT-09 XXXX

Ligand:

Ligand pdb file :3KFA_B91_B_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :B91_B_4
Ligand Type:non-polymer
Ligand Weight:558.565
Ligand Info:3-{(E)-2-[6-(CYCLOPROPYLAMINO)-9H-PURIN-9-YL]ETHENYL}-4-METHYL-N-[3-(4-METHYL-1H-IMIDAZOL-1-YL)-5-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
Cofactor(s):
3KFA/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3KFA_B91_B_4_Into_3KFA_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):11.00 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):15.00 [pKd]
Docking affinity (XScore Software):14.75 [pKd]
Docking affinity (DSX-Score Software):10.03 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):12.7 [pKd]

Useful files:

Alignment file with ligand : complex.pir