Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSAIQAAWPSGTECIAKYNFHGTAEQDLPFCKGDVLTIVAVTKDPNWYKAKNKVGREGIIPANYVQKREGVKAGTKLSLMPWFHGKITREQAERLLYPPETGLFLVRESTNYPGDYTLCVSCDGKVEHYRIMYHA-SKLSIDEEVYFENLMQLVEHYTSDADGLCTRL--IKPKVMEGTVAAQDEFYRSGWALNMKELKLLQTIGKGEFGDVMLGDYRGNK--VAVKCIKNDAT-AQAFLAEASVMTQLRHSNLVQLLGVIVEEKGGLYIVTEYMAKGSLVDYLRSRGRSVLGGDCLLKFSLDVCEAMEYLEGNNFVHRDLAARNVLVSEDNVAKVSDFGLTKEASSTQDTGKLPVKWTAPEALREKKFSTKSDVWSFGILLWEIYSFGRVPYPRIPLKDVVPRVEKGYKMDAPDGCPPAVYEVMKNCWHLDAAMRPSFLQLREQLEHIKTHELHL
5MO4 Chain:A (47-474)--------------VALYDFVASGDNTLSITKGEKLRVLGYNHNGEWCEAQTKNG-QGWVPSNYITPVNSLEKHS------WYHGPVSRNAAEYLLSSGINGSFLVRESESSPGQRSISLRYEGRVYHYRINTASDGKLYVSSESRFNTLAELVHHHSTVADGLITTLHYPAPKRNKPTVYGVSPNY-DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKED--EVEEFLKEAAVMKEIKHPNLVQLLGVCTREPP-FYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRNLAARNCLVGENHLVKVADF--------------FPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFE---------
Receptor file (based on 5MO4) :5MO4_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :5MO4
Information :PDB TRANSFERASE 13-DEC-16 XXXX

Ligand:

Ligand pdb file :5MO4_NIL_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :NIL_A_2
Ligand Type:non-polymer
Ligand Weight:529.516
Ligand Info:Nilotinib
Cofactor(s):
5MO4/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5MO4_NIL_A_2_Into_5MO4_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):10.00 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):15.00 [pKd]
Docking affinity (XScore Software):13.69 [pKd]
Docking affinity (DSX-Score Software):9.28 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):12.0 [pKd]

Useful files:

Alignment file with ligand : complex.pir