Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMESVALYSFQATESDELAFNKGDTLKILNMEDDQNWYKAELRGAEGFVPKNYIRVKPHPWYSGRISRQLAEETLMKRNHLGAFLIRESESSPGEFSVSVNYGDQVQHFKVLREASGKYFLWEEKFNSLNELVDFYRTTTIAKRRQIFLCDEQPLIKPSRACFAQAQFDFSAQDPSQLSLRRGDIVEVVEREDPHWWRGRAGGRLGFFPRSYVQPVHL
3IN7 Chain:A (3-101)------------------------------------------------------MKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQ----------------------------------------------------------------
Receptor file (based on 3IN7) :3IN7_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3IN7
Information :PDB STRUCTURAL PROTEIN 11-AUG-09 XXXX

Ligand:

Ligand pdb file :3IN7_AYQ_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :AYQ_A_3
Ligand Type:non-polymer
Ligand Weight:556.468
Ligand Info:(1R,2S,3R,1S',1S") PHOSPHORIC ACID MONO(4-{2-[1-(1,2-DICARBAMOYLETHYLCARBAMOYL)-2-METHYLBUTYLCARBAMOYL]-3-METHYLCARBAMOYLCYCLOPROPYL}PHENYL) ESTER
Cofactor(s):
3IN7/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3IN7_AYQ_A_3_Into_3IN7_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):7.60 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):8.11 [pKd]
Docking affinity (XScore Software):7.02 [pKd]
Docking affinity (DSX-Score Software):7.45 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.5 [pKd]

Useful files:

Alignment file with ligand : complex.pir