Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMLLEFTKMHGLGNDFMVVDLISQRAYLDTATIQRLADRHFGVGFDQLLIVEPPDVPEADFKYRIFNADGSEVEQCGNGVRCFARFVHERHLTNKTNITVQTKAGIVKPELGQNGWVRVNMGYPKFLPNEIPFVADEPEALYTLELANDQNISIDVVNMGNPHAVTIVPDVLTADVAGIGPQVESHKRFPERINAGFMQVIDDKHVRLRVFERCVGETLACGTGACAAAVSGMRRGLLANSVEVELAGGKLQIEWQE-GDVVWMTGPTTHVYDGRLDLRYFQG
2GKJ Chain:A (1-274)--MQFSKMHGLGNDFVVVDGVTQNVFFTPETIRRLANRHCGIGFDQLLIVEAPYDPELDFHYRIFNADGSEVSQCGNGARCFARFVTLKGLTNKKDISVSTQKGNMVLTVKDDNQIRVNMGEPIWEPAKIPFTANKFEKNYILR-TDIQTVLCGAVSMGNPHCVVQVDDIQTANVEQLGPLLESHERFPERVNAGFMQIINKEHIKLRVYERGAGETQACGSGACAAVAVGIMQGLLNNNVQVDLPGGSLMIEWNGVGHPLYMTGEATHIYDGFITL-----
Receptor file (based on 2GKJ) :2GKJ_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2GKJ
Information :PDB ISOMERASE 02-APR-06 XXXX

Ligand:

Ligand pdb file :2GKJ_ZDR_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :ZDR_A_2
Ligand Type:non-polymer
Ligand Weight:204.225
Ligand Info:(2R,6S)-2,6-DIAMINO-2-METHYLHEPTANEDIOIC ACID
Cofactor(s):
2GKJ/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2GKJ_ZDR_A_2_Into_2GKJ_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):1.75 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):3.59 [pKd]
Docking affinity (XScore Software):5.62 [pKd]
Docking affinity (DSX-Score Software):5.48 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):4.1 [pKd]

Useful files:

Alignment file with ligand : complex.pir