Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMPLGLLWLGLALLGALHAQAQDSTSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGCQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFSKSLGLPENHIVFPVPIDQCIDG
3HWG Chain:A (24-198)-----------------------TSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFSKSLGLPENHIVFPVPIDQCIDG
Receptor file (based on 3HWG) :3HWG_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3HWG
Information :PDB TRANSPORT PROTEIN 17-JUN-09 XXXX

Ligand:

Ligand pdb file :3HWG_QED_A_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :QED_A_5
Ligand Type:non-polymer
Ligand Weight:556.531
Ligand Info:N,N'-{[(2-{[(2,3-DIHYDROXYPHENYL)CARBONYL]AMINO}ETHYL)IMINO]DIETHANE-2,1-DIYL}BIS(1-HYDROXY-6-OXO-1,6-DIHYDROPYRIDINE-2-CARBOXAMIDE)
Cofactor(s):
3HWG/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3HWG_QED_A_5_Into_3HWG_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):7.19 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):10.07 [pKd]
Docking affinity (XScore Software):5.46 [pKd]
Docking affinity (DSX-Score Software):6.89 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.4 [pKd]

Useful files:

Alignment file with ligand : complex.pir