Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMESVALYSFQATESDELAFNKGDTLKILNMEDDQNWYKAELRGAEGFVPKNYIRVKPHPWYSGRISRQLAEETLMKRNHLGAFLIRESESSPGEFSVSVNYGDQVQHFKVLREASGKYFLWEEKFNSLNELVDFYRTTTIAKRRQIFLCDEQPLIKPSRACFAQAQFDFSAQDPSQLSLRRGDIVEVVEREDPHWWRGRAGGRLGFFPRSYVQPVHL
3KFJ Chain:A (4-103)-------------------------------------------------------KPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQV--P------------------------------------------------------------
Receptor file (based on 3KFJ) :3KFJ_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3KFJ
Information :PDB SIGNALING PROTEIN/PEPTIDE 27-OCT-09 XXXX

Ligand:

Ligand pdb file :3KFJ_YEN_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :YEN_A_2
Ligand Type:non-polymer
Ligand Weight:559.469
Ligand Info:N-{(2S)-4-(METHYLAMINO)-4-OXO-2-[4-(PHOSPHONOOXY)BENZYL]BUTANOYL}-L-ALPHA-GLUTAMYL-L-ASPARTAMIDE
Cofactor(s):
3KFJ/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3KFJ_YEN_A_2_Into_3KFJ_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.72 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):7.92 [pKd]
Docking affinity (XScore Software):6.94 [pKd]
Docking affinity (DSX-Score Software):7.29 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.0 [pKd]

Useful files:

Alignment file with ligand : complex.pir