Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMITKAEASKWRLSDLEMRETVGTGTFGRVRLVKHKGTGQYAALKILKKQEILRMKQVDHVMAEASLLQEIDHPFIVSMLRGYMDKNRLYILLEYVVGGELFSHLRKAGKFPNDVSKFYCAEVILAFDYLHNKTIVYRDLKPENILLDQDGNIKITDFGFAKRVTERTFTLCGTPEYLAPEIIQSKGHNKAVDWWALGILLYEMLVGYPPFFDDSPMKIYEKILVGKVLFPRWVDSKARDFIKGLLSLDPTKRLGSLPNGTEDIKNHKYFAEVDWNVVLSKKIPAPIPVRQHKEGDTHYFDKYPDSPLNSLRTLTPAQQDCFANFCNGQYTDE
1RDQ Chain:E (37-333)--------TAQLDQFDRIKTLGTGSFGRVMLVKHKESGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVAGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEALAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEE---------------------------
Receptor file (based on 1RDQ) :1RDQ_CHAIN_E.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1RDQ
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 05-NOV-03 XXXX

Ligand:

Ligand pdb file :1RDQ_ADP_E_6.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :ADP_E_6
Ligand Type:non-polymer
Ligand Weight:427.203
Ligand Info:ADENOSINE-5'-DIPHOSPHATE
Cofactor(s):
1RDQ/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1RDQ_ADP_E_6_Into_1RDQ_CHAIN_E.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):Error [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):7.16 [pKd]
Docking affinity (XScore Software):10.84 [pKd]
Docking affinity (DSX-Score Software):7.53 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):8.5 [pKd]

Useful files:

Alignment file with ligand : complex.pir