Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMASPSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVLGVPENALQPTHPVYNIGPDKVIQATTYFLQKPVPGFEELKDETSAEPATD
1SA4 Chain:B (15-424)--------------SSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPEGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYDIINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKRERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVLGVPENALQPTHPVYNIGPDKVIQATTYFLQKPVPGFE-------------
Receptor file (based on 1SA4) :1SA4_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1SA4
Information :PDB TRANSFERASE 06-FEB-04 XXXX

Ligand:

Ligand pdb file :1SA4_JAN_B_6.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :JAN_B_6
Ligand Type:non-polymer
Ligand Weight:489.403
Ligand Info:6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE
Cofactor(s):
1SA4/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1SA4_JAN_B_6_Into_1SA4_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.49 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):4.84 [pKd]
Docking affinity (XScore Software):10.99 [pKd]
Docking affinity (DSX-Score Software):5.69 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.8 [pKd]

Useful files:

Alignment file with ligand : complex.pir