Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMDYDFKAKLAAERERVEDLFEYEGCKVGRGTYGHVYKARRKDGKDEKEYALKQIEGTGISMSACREIALLRELKHPNVIALQKVFLSHSDRKVWLLFDYAEHDLWHIIKFHRASKANKKPMQLPRSMVKSLLYQILDGIHYLHANWVLHRDLKPANILVMGEGPERGRVKIADMGFARLFNSPLKPLADLDPVVVTFWYRAPELLLGARHYTKAIDIWAIGCIFAELLTSEPIFHCRQEDIKTSNPFHHDQLDRIFSVMGFPADKDWEDIRKMPEYPTLQKDFRRTTYANSSLIKYMEKHKVKPDSKVFLLLQKLLTMDPTKRITSEQALQDPYFQEDPLPTLDVFAGCQIPYPKREFLNEDDPEEKGDKNQQQQQNQHQQPTAPPQQAAAPPQAPPPQQNSTQTNGTAGGAGAGVGGTGAGLQHSQDSSLNQVPPNKKPRLGPSGANSGGPVMPSDYQHSSSRLNYQSSVQGSSQSQSTLGYSSSSQQSSQYHPSHQAHRY
4F6W Chain:A (3-361)MDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKDYALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFDYAEHDLWHIIKFHRASK-----VQLPRGMVKSLLYQILDGIHYLHANWVLHRDLKPANILVMGEGPERGRVKIADMGFA------------------TFWYRAPELLLGARHYTKAIDIWAIGCIFAELLTSEPIFHCRQ------NPYHHDQLDRIFNVMGFPADKDWEDIKKMPEHSTLMKDFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDPIKRITSEQAMQDPYFLEDPLPTSDVFAGCQIPYPKREFL-----------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4F6W) :4F6W_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4F6W
Information :PDB TRANSFERASE/TRANSCRIPTION/INHIBITOR 15-MAY-12 XXXX

Ligand:

Ligand pdb file :4F6W_DMS_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :DMS_A_4
Ligand Type:non-polymer
Ligand Weight:78.129
Ligand Info:DIMETHYL SULFOXIDE
Cofactor(s):
4F6W/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4F6W_DMS_A_4_Into_4F6W_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0.75 [pKd]
Docking affinity (Autodock Software):- [pKd]
Docking affinity (Plants Software):0 [pKd]
Docking affinity (XScore Software):-3.37 [pKd]
Docking affinity (DSX-Score Software):-3.44 [pKd]
Docking affinity (RFScore Software):- [pKd]
Docking affinity (Atome):-3.4 [pKd]

Useful files:

Alignment file with ligand : complex.pir