Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMKKTATALTLACSLLSVMSISQAQAADNIDVSFQTILQQERNWAGLQSKSLKVGDITWSYSEGGSSTKPTLLLIHGLAGSRDNWNRVAHYLTTNYHVIIPDLPGSGETIVSHDFDYSVPNLAEKLRRFVEAANLKGPIHIAGHSLGGSIALLYAGQYPFETKSLFLVDSGGIFRSANTIYLKDLTYLKQLLVSKKGDFNYLLKQTMFNPPFIPREFLQAQEKLMINQAPQTQKLVDQLIALNKVYTPDSFAVLTKTIDAPTLILWGKQDKIINVEVANELKRLLKNAQPPVILENVGHMPILEAEQLVIQQYVPFLLKVETNQSSKTTTP
4OPM Chain:A (1-299)------------------------GADNIDVSFQTILQQERNWAGLQSKSLKVGDITWSYSEGGSSTKPTLLLIHGLAGSRDNWNRVAHYLTTNYHVIIPDLPGSGETIVSQDFDYSVPNLAEKLRRFVEAANLKGPIHIAGHSLGGSIALLYAGQYPFETKSLFLVDSGGIFRSANTIYLKDPTYLKQLLVSKKGDFNYLLKQTMFNPPFIPKEFLQAQEKLMINQAPQTQKLVDQLIALNKVYTPDSFAVLTKTIDAPTLILWGKQDKIINVEVANELKRLLKNAQPPVILENVGHMPILEAEQLVIQQYVPFLLKVETNQ-------
Receptor file (based on 4OPM) :4OPM_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4OPM
Information :PDB HYDROLASE 05-FEB-14 XXXX

Ligand:

Ligand pdb file :4OPM_15P_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :15P_A_3
Ligand Type:non-polymer
Ligand Weight:1529.844
Ligand Info:POLYETHYLENE GLYCOL (N=34)
Cofactor(s):
4OPM/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4OPM_15P_A_3_Into_4OPM_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):14.07 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):0 [pKd]
Docking affinity (XScore Software):0 [pKd]
Docking affinity (DSX-Score Software):11.01 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):12.5 [pKd]

Useful files:

Alignment file with ligand : complex.pir