Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVLGVPENALQPTHPVYNIGPDKVIQATTYFLQKPVPGFEELKDETSAEPATD
3E37 Chain:B (15-424)--------------SSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVLGVPENALQPTHPVYNIGPDKVIQATTYFLQKPVPGFE-------------
Receptor file (based on 3E37) :3E37_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3E37
Information :PDB TRANSFERASE 06-AUG-08 XXXX

Ligand:

Ligand pdb file :3E37_ED5_B_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :ED5_B_4
Ligand Type:non-polymer
Ligand Weight:606.782
Ligand Info:TERT-BUTYL 4-({(2-{(4-CYANOPHENYL)[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]AMINO}ETHYL)[(2-METHYLPHENYL)SULFONYL]AMINO}METHYL)PIPERIDINE-1-CARBOXYLATE
Cofactor(s):
3E37/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3E37_ED5_B_4_Into_3E37_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):6.78 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):10.66 [pKd]
Docking affinity (XScore Software):10.76 [pKd]
Docking affinity (DSX-Score Software):7.28 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):8.9 [pKd]

Useful files:

Alignment file with ligand : complex.pir