Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSEYPEGDSPLLQLQEVDSGRVGGHILSPIFNSSSPSLPVENHPICIPSPYTDLGHDFSTLPFYSPALLGYSTSPLSDCSSVRQSLSPTLFWPPHSHVSSLTLQQQSRLQQNHATSGTWTEHTPHDHVEEENSKPLVKRVADTEETSVSLRGKADMHYCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGHNDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMMKCGLRRDRSSYQQRGAQQKRLVRFSGRMRMTGPRSQEIKSIPRPLSGNEVVRISLSPEELISRIMEAEPPEIYLMKDMKKPFTEANVMMSLTNLADKELVHMISWAKKIPGFVELSLFDQVHLLECCWLEVLMLGLMWRSVNHPGKLIFSPDLCLSRDESSCVQGLVEIFDMLLAATSRFRELKLQREEYVCLKAMILLNSNMCLGSSEGGEDLQSRSKLLCLLDSVTDALVWAISKTGLSFQQRSTRLAHLLMLLSHIRHVSNKGMDHLHCMKMKKMVPLYDLLLEMLDAHIMHSSRLSHSGPRAPAAHKDNKSVQEAFPCSSQHGP
3OS9 Chain:C (13-251)-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------LSLTADQMVSALLDAEPPILYSEY---------SMMGLLTNLADRELVHMINWAKRVPGFVDLTRHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQ------MVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTF-SSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYS-----VVPSYDLLLEMLDA-------------------------------------
Receptor file (based on 3OS9) :3OS9_CHAIN_C.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3OS9
Information :PDB SIGNALING PROTEIN 08-SEP-10 XXXX

Ligand:

Ligand pdb file :3OS9_KN1_C_9.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :KN1_C_9
Ligand Type:non-polymer
Ligand Weight:334.297
Ligand Info:4-[1-ALLYL-7-(TRIFLUOROMETHYL)-1H-INDAZOL-3-YL]BENZENE-1,3-DIOL
Cofactor(s):
3OS9/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3OS9_KN1_C_9_Into_3OS9_CHAIN_C.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-2.29 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):0 [pKa]
Docking affinity (XScore Software):-6.33 [pKa]
Docking affinity (DSX-Score Software):-5.01 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-4.5 [pKa]

Useful files:

Alignment file with ligand : complex.pir