Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVLGVPENALQPTHPVYNIGPDKVIQATTYFLQKPVPGFEELKDETSAEPATD
2IEJ Chain:B (15-424)--------------SSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVLGVPENALQPTHPVYNIGPDKVIQATTYFLQKPVPGFE-------------
Receptor file (based on 2IEJ) :2IEJ_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2IEJ
Information :PDB TRANSFERASE 19-SEP-06 XXXX

Ligand:

Ligand pdb file :2IEJ_S48_B_10.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :S48_B_10
Ligand Type:non-polymer
Ligand Weight:534.632
Ligand Info:METHYL N-{(3S)-1-[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-6-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-3-YL}-N-[(1-METHYL-1H-IMIDAZOL-4-YL)SULFONYL]GLYCINATE
Cofactor(s):
2IEJ/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2IEJ_S48_B_10_Into_2IEJ_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.33 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):9.18 [pKd]
Docking affinity (XScore Software):7.26 [pKd]
Docking affinity (DSX-Score Software):6.13 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.7 [pKd]

Useful files:

Alignment file with ligand : complex.pir