Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMLLEFTKMHGLGNDFMVVDLISQRAYLDTATIQRLADRHFGVGFDQLLIVEPPDV-PEADFKYRIFNADGSEVEQCGNGVRCFARFVHERHLTNKTNITVQTKAGIVKPELGQNGWVRVNMGYPKFLPNEIPFVA-DEPEALYTLELANDQNISIDVVNMGNPHAVTIVPDVLTADVAGIGPQVESHKRFPERINAGFMQVIDDKHVRLRVFERCVGETLACGTGACAAAVSGMRRGLLANSVEVELAGGKLQIEWQEG-DVVWMTGPTTHVYDGRLDLRYFQG
2GKE Chain:A (1-274)--MQFSKMHGLGNDFVVVDGVTQNVFFTPETIRRLANRHCGIGF-DQLLIVEAPYDPELDFHYRIFNADGSEVSQCGNGARCFARFVTLKGLTNKKDISVSTQKGNMVLTVKDDNQIRVNMGEPIWEPAKIPFTANKFEK-NYILRTD-IQTVLCGAVSMGNPHCVVQVDDIQTANVEQLGPLLESHERFPERVNAGFMQIINKEHIKLRVYERGAGETQACGSGACAAVAVGIMQGLLNNNVQVDLPGGSLMIEWNGVGHPLYMTGEATHIYDGFITL-----
Receptor file (based on 2GKE) :2GKE_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2GKE
Information :PDB ISOMERASE 01-APR-06 XXXX

Ligand:

Ligand pdb file :2GKE_ZDP_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :ZDP_A_2
Ligand Type:non-polymer
Ligand Weight:204.225
Ligand Info:(2S,6S)-2,6-DIAMINO-2-METHYLHEPTANEDIOIC ACID
Cofactor(s):
2GKE/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2GKE_ZDP_A_2_Into_2GKE_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):1.17 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):3.59 [pKd]
Docking affinity (XScore Software):7.1 [pKd]
Docking affinity (DSX-Score Software):5.51 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):4.3 [pKd]

Useful files:

Alignment file with ligand : complex.pir