Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMESVALYSFQATESDELAFNKGDTLKILNMEDDQNWYKAELRGAEGFVPKNYIRVKPHPWYSGRISRQLAEETLMKRNHLGAFLIRESESSPGEFSVSVNYGDQVQHFKVLREASGKYFLWEEKFNSLNELVDFYRTTTIAKRRQIFLCDEQPLIKPSRACFAQAQFDFSAQDPSQLSLRRGDIVEVVEREDPHWWRGRAGGRLGFFPRSYVQPVHL
3IMJ Chain:A (3-103)------------------------------------------------------MKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQV--P------------------------------------------------------------
Receptor file (based on 3IMJ) :3IMJ_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3IMJ
Information :PDB SIGNALING PROTEIN/PEPTIDE 10-AUG-09 XXXX

Ligand:

Ligand pdb file :3IMJ_AYI_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :AYI_A_3
Ligand Type:non-polymer
Ligand Weight:541.497
Ligand Info:(1R,2S,3R,1S',1S")PHOSPHORIC ACID MONO(4-{2-[1-(1,2-DICARBAMOYLETHYLCARBAMOYL)-3-CARBAMOYLPROPYLCARBAMOYL]-3-METHYLCARBAMOYLCYCLOPROPYL}PHENYL) ESTER
Cofactor(s):
3IMJ/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3IMJ_AYI_A_3_Into_3IMJ_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):7.41 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):8.45 [pKd]
Docking affinity (XScore Software):7.66 [pKd]
Docking affinity (DSX-Score Software):7.18 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.7 [pKd]

Useful files:

Alignment file with ligand : complex.pir