Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVLGVPENALQPTHPVYNIGPDKVIQATTYFLQKPVPGFEELKDETSAEPATD
2F0Y Chain:B (21-421)--------------------EPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYK------RLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVLGVPENALQPTHPVYNIGPDKVIQATTYFLQKPVP----------------
Receptor file (based on 2F0Y) :2F0Y_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2F0Y
Information :PDB TRANSFERASE 14-NOV-05 XXXX

Ligand:

Ligand pdb file :2F0Y_3MN_B_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :3MN_B_5
Ligand Type:non-polymer
Ligand Weight:463.538
Ligand Info:3-({3-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-5-(1-NAPHTHYL)-2,4-DIOXOIMIDAZOLIDIN-1-YL}METHYL)BENZONITRILE
Cofactor(s):
2F0Y/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2F0Y_3MN_B_5_Into_2F0Y_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.13 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):8.74 [pKd]
Docking affinity (XScore Software):9.74 [pKd]
Docking affinity (DSX-Score Software):6.00 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.4 [pKd]

Useful files:

Alignment file with ligand : complex.pir