Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSEYPEGDSPLLQLQEVDSGRVGGHILSPIFNSSSPSLPVENHPICIPSPYTDLGHDFSTLPFYSPALLGYSTSPLSDCSSVRQSLSPTLFWPPHSHVSSLTLQQQSRLQQNHATSGTWTEHTPHDHVEEENSKPLVKRVADTEETSVSLRGKADMHYCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGHNDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMMKCGLRRDRSSYQQRGAQQKRLVRFSGRMRMTGPRSQEIKSIPRPLSGNEVVRISLSPEELISRIMEAEPPEIYLMKDMKKPFTEANVMMSLTNLADKELVHMISWAKKIPGFVELSLFDQVHLLECCWLEVLMLGLMWRSVNHPGKLIFSPDLCLSRDESSCVQGLVEIFDMLLAATSRFRELKLQREEYVCLKAMILLNSNMCLGSSEGGEDLQSRSKLLCLLDSVTDALVWAISKTGLSFQQRSTRLAHLLMLLSHIRHVSNKGMDHLHCMKMKKMVPLYDLLLEMLDAHIMHSSRLSHSGPRAPAAHKDNKSVQEAFPCSSQHGP
3OMP Chain:A (4-237)----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------SPEQLVLTLLEAEPPHVLISRP-SAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMY-PLVT-----DSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNA-------------------------------------
Receptor file (based on 3OMP) :3OMP_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3OMP
Information :PDB PROTEIN BINDING 27-AUG-10 XXXX

Ligand:

Ligand pdb file :3OMP_W14_A_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :W14_A_5
Ligand Type:non-polymer
Ligand Weight:245.201
Ligand Info:2-(TRIFLUOROACETYL)-1,2,3,4-TETRAHYDROISOQUINOLIN-7-OL
Cofactor(s):
3OMP/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3OMP_W14_A_5_Into_3OMP_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-4.50 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-4.16 [pKa]
Docking affinity (XScore Software):-5.45 [pKa]
Docking affinity (DSX-Score Software):-5.78 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-5.0 [pKa]

Useful files:

Alignment file with ligand : complex.pir