Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSSSPGPAPVLDSSKADRGASPALLPRLYASPLGMDNQTVCIPSPYVEACQDYSPPHGGEFNHGALTLYSPVSSAVLGFHRPPVSESLVPLSPTILWPPHSLHCPPPLAYSETRSHSAWEEAKTHTLSQSSSVLSHTKLLGQQLEGDNGLNPSASIVGKGDTHFCAVCHDYASGYHYGVWSCEGCKAFFKRSIQGHNDYICPATNQCTIDKSRRKSCQACRLRKCYEVGMMKCGVRRERCSYRGARHRRNPQIRDSSGGVVGLRGQSQQHLEFPLSPSQHLFPSGGRAEGRALNYSPEQLVSCILEAEPPQIYLREPVKKPYTEASMMMSLTSLADKELVLMISWAKKIPGFVELTLSDQVHLLECCWLDILMLGLMWRSVDHPGKLIFTPDLKLNREEGNCVEGIMEIFDMLLATTSRFRELKLQREEYVCLKAMILLNSNNCSSLPQTPEDVESRGKVLNLLDSVTDALVWIISRTGLSSQQQSIRLAHLLMLLSHIRHLSNKGIEHLSNMKRKNVVLLYDLLLEMLDANASQSSRMLEDRQQSPENLHTSRPQPDLKDSDQETPHSPRAEEMVNKTLHSSLLREDMDTN
3OMQ Chain:A (4-237)-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------SPEQLVLTLLEAEPPHVLISRP-SAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNS-SMYPLVT-----DSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNA-------------------------------------------------------------
Receptor file (based on 3OMQ) :3OMQ_CHAIN_A.gz

Template (Experimental Origine of Ligand):

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

Ligand:

Ligand pdb file :3OMQ_W23_A_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :W23_A_5
Ligand Type:non-polymer
Ligand Weight:281.249
Ligand Info:2-[(TRIFLUOROMETHYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLIN-6-OL
Cofactor(s):
3OMQ/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3OMQ_W23_A_5_Into_3OMQ_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-3.17 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-5.44 [pKa]
Docking affinity (XScore Software):-5.43 [pKa]
Docking affinity (DSX-Score Software):-5.99 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-5.0 [pKa]

Useful files:

Alignment file with ligand : complex.pir