Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNVELRVGNRYRIGQKIGSGSFGEIFRGTNIQTGDPVAIKLEQVKTRHPQLTYESRFYRILGSGGGAVGIPMMFYHGVEGEFNVMVIELLGPSLEDLFSFCGRRLSLKTTLMLADQMISRIEFVHSKSVLHRDIKPDNFLMGTGKKGHHVYIIDFGLAKKYRDPRTHAHIPYKEGKSLTGTARYCSINTHMGVEQGRRDDMEGIGYILMYFLRGSLPWQGLKAHTKQEKYNRISERKQTTPVELLCKGFPSEFAAYMNYVRALRFEDKPDYSYLKRMFRDLFVREGYHVDYVFDWTLKRIHESLQEQQSFPGGSNGGGAAGNGSPVNQSPAQGGNGGAPNSANNQESGAQEQQ
4TN6 Chain:A (2-292)---ELRVGNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQ---GGVGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLKAATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFSYDYVFDWNM--------------------------------------------------------
Receptor file (based on 4TN6) :4TN6_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4TN6
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 03-JUN-14 XXXX

Ligand:

Ligand pdb file :4TN6_PFO_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :PFO_A_3
Ligand Type:non-polymer
Ligand Weight:419.455
Ligand Info:4-{4-(4-fluorophenyl)-1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-imidazol-5-yl}pyrimidin-2-amine
Cofactor(s):
4TN6/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4TN6_PFO_A_3_Into_4TN6_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.78 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):7.53 [pKd]
Docking affinity (XScore Software):9.35 [pKd]
Docking affinity (DSX-Score Software):6.72 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.8 [pKd]

Useful files:

Alignment file with ligand : complex.pir