Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSSSPGPAPVLDSSKADRGASPALLPRLYASPLGMDNQTVCIPSPYVEACQDYSPPHGGEFNHGALTLYSPVSSAVLGFHRPPVSESLVPLSPTILWPPHSLHCPPPLAYSETRSHSAWEEAKTHTLSQSSSVLSHTKLLGQQLEGDNGLNPSASIVGKGDTHFCAVCHDYASGYHYGVWSCEGCKAFFKRSIQGHNDYICPATNQCTIDKSRRKSCQACRLRKCYEVGMMKCGVRRERCSYRGARHRRNPQIRDSSGGVVGLRGQSQQHLEFPLSPSQHLFPSGGRAEGRALNYSPEQLVSCILEAEPPQIYLREPVKKPYTEASMMMSLTSLADKELVLMISWAKKIPGFVELTLSDQVHLLECCWLDILMLGLMWRSVDHPGKLIFTPDLKLNREEGNCVEGIMEIFDMLLATTSRFRELKLQREEYVCLKAMILLNSNNCSSLPQTPEDVESRGKVLNLLDSVTDALVWIISRTGLSSQQQSIRLAHLLMLLSHIRHLSNKGIEHLSNMKRKNVVLLYDLLLEMLDANASQSSRMLEDRQQSPENLHTSRPQPDLKDSDQETPHSPRAEEMVNKTLHSSLLREDMDTN
2J7X Chain:A (8-244)-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------TLSPEQLVLTLLEAEPPNVLVS----MPFTEASMMMSLTKLADKELVHMIGWAKKIPGFVELSLLDQVRLLESCWMEVLMVGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNS-SMYPLA------ESSRKLTHLLNAVTDALVWVIAKSGISSQQQSVRLANLLMLLSHVRHISNKGMEHLLSMKCKNVVPVYDLLLEMLNAH------------------------------------------------------------
Receptor file (based on 2J7X) :2J7X_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2J7X
Information :PDB TRANSCRIPTION 17-OCT-06 XXXX

Ligand:

Ligand pdb file :2J7X_EDO_A_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :EDO_A_5
Ligand Type:non-polymer
Ligand Weight:62.068
Ligand Info:1,2-ETHANEDIOL
Cofactor(s):
2J7X/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2J7X_EDO_A_5_Into_2J7X_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):0 [pKa]
Docking affinity (XScore Software):-2.65 [pKa]
Docking affinity (DSX-Score Software):-3.74 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.2 [pKa]

Useful files:

Alignment file with ligand : complex.pir