Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMASVSEKYQPTGKEVPFGGGRFLLSHRLGNGSFGDIFEGYDKKSHRIVAVKLERKKARYPQLSYESKVYRVLHQPPVGQNEVNPKQLFAEGSNHSVVNGGTAQGDSNNTPSNLPQSVNATAQQQRKSLEISIVVGIPQIYYFDSEGDYNIMVMEMCGPSLEDVFNYCHRRFSLKTVLMIADQLLHRIQYFHEKGFVHRDIKPENFVFGCRSKAHILYIIDYGLSKLYWEVKKNSHIPFAEGRPLTGTARYCSTNVHRGFEQSRRDDLESIGFLLIYFLRGNLPWQGIQAKDQQIKTIKIGETKIATPLEELCKGMPKEFLNYCQYCRSLSFTQKPDYDSLRRLFRDLGKRLGLTLPARDLPSGNFCAANRTGAKPSNPLAVPAMLSTDITSPTDSRLLSVVSESTVNSRRSHPFQTPSTVAAQVLPTLEDVDPMRGPYDWCFDWFCKRQMEVKRGMEEQSRQQRLETQMSAIASRNSELRLEDVSDVMNGSTQRDKNSAFGSKRPMFSSPLQPDRLRM
4TWC Chain:A (5-282)-----------------VGNRYRLGNKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKIYKMMQGGV----------------------------------------------------------GIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKYRDARTHQHIPYRENKNLTGTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLK-ATKRQKYERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGF---------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4TWC) :4TWC_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4TWC
Information :PDB TRANSFERASE 30-JUN-14 XXXX

Ligand:

Ligand pdb file :4TWC_37J_A_9.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :37J_A_9
Ligand Type:non-polymer
Ligand Weight:515.388
Ligand Info:2-{[2-(trifluoromethoxy)benzoyl]amino}-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide
Cofactor(s):
4TWC/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4TWC_37J_A_9_Into_4TWC_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):7.04 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):8.54 [pKd]
Docking affinity (XScore Software):6.44 [pKd]
Docking affinity (DSX-Score Software):7.00 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.3 [pKd]

Useful files:

Alignment file with ligand : complex.pir