Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMASVSEKYQPTGKEVPFGGGRFLLSHRLGNGSFGDIFEGYDKKSHRIVAVKLERKKARYPQLSYESKVYRVLHQPPVGQNEVNPKQLFAEGSNHSVVNGGTAQGDSNNTPSNLPQSVNATAQQQRKSLEISIVVGIPQIYYFDSEGDYNIMVMEMCGPSLEDVFNYCHRRFSLKTVLMIADQLLHRIQYFHEKGFVHRDIKPENFVFGCRSKAHILYIIDYGLSKLYWEVKKNSHIPFAEGRPLTGTARYCSTNVHRGFEQSRRDDLESIGFLLIYFLRGNLPWQGIQAKDQQIKTIKIGETKIATPLEELCKGMPKEFLNYCQYCRSLSFTQKPDYDSLRRLFRDLGKRLGLTLPARDLPSGNFCAANRTGAKPSNPLAVPAMLSTDITSPTDSRLLSVVSESTVNSRRSHPFQTPSTVAAQVLPTLEDVDPMRGPYDWCFDWFCKRQMEVKRGMEEQSRQQRLETQMSAIASRNSELRLEDVSDVMNGSTQRDKNSAFGSKRPMFSSPLQPDRLRM
4KB8 Chain:A (20-297)------------------GNRYRLGRKIGSGSFGDIYLGTDIAAGEEVAIKLECVKTKHPQLHIESKI-------------------------YKMMQGG---------------------------------VGIPTIRWCGAEGDYNVMVMELLGPSLEDLFNFCSRKFSLKTVLLLADQMISRIEYIHSKNFIHRDVKPDNFLMGLGKKGNLVYIIDFGLAKKY------------------GTARYASINTHLGIEQSRRDDLESLGYVLMYFNLGSLPWQGLK--------ERISEKKMSTPIEVLCKGYPSEFATYLNFCRSLRFDDKPDYSYLRQLFRNLFHRQGFS--------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4KB8) :4KB8_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4KB8
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 23-APR-13 XXXX

Ligand:

Ligand pdb file :4KB8_1QN_A_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :1QN_A_5
Ligand Type:non-polymer
Ligand Weight:296.346
Ligand Info:1-{4-[3-(4-FLUOROPHENYL)-1-METHYL-1H-PYRAZOL-4-YL]PYRIDIN-2-YL}-N-METHYLMETHANAMINE
Cofactor(s):
4KB8/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4KB8_1QN_A_5_Into_4KB8_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.60 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):8.12 [pKd]
Docking affinity (XScore Software):7.65 [pKd]
Docking affinity (DSX-Score Software):6.45 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.7 [pKd]

Useful files:

Alignment file with ligand : complex.pir