Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMESVALYSFQATESDELAFNKGDTLKILNMEDDQNWYKAELRGAEGFVPKNYIRVKPHPWYSGRISRQLAEETLMKRNHLGAFLIRESESSPGEFSVSVNYGDQVQHFKVLREASGKYFLWEEKFNSLNELVDFYRTTTIAKRRQIFLCDEQPLIKPSRACFAQAQFDFSAQDPSQLSLRRGDIVEVVEREDPHWWRGRAGGRLGFFPRSYVQPVHL
3IN8 Chain:A (3-103)------------------------------------------------------MKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQV--P------------------------------------------------------------
Receptor file (based on 3IN8) :3IN8_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3IN8
Information :PDB SIGNALING PROTEIN 11-AUG-09 XXXX

Ligand:

Ligand pdb file :3IN8_FYI_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :FYI_A_2
Ligand Type:non-polymer
Ligand Weight:543.512
Ligand Info:(2R,1S',1S") PHOSPHORIC ACID MONO(4-{2-[1-(1,2-DICARBAMOYLETHYLCARBAMOYL)-2-METHYLBUTYLCARBAMOYL]-3-METHYLCARBAMOYLPROPYL}PHENYL) ESTER
Cofactor(s):
3IN8/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3IN8_FYI_A_2_Into_3IN8_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):6.72 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):9.98 [pKd]
Docking affinity (XScore Software):8.77 [pKd]
Docking affinity (DSX-Score Software):7.31 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):8.2 [pKd]

Useful files:

Alignment file with ligand : complex.pir