Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMITKAEASKWRLSDLEMRETVGTGTFGRVRLVKHKGTGQYAALKILKKQEILRMKQVDHVMAEASLLQEIDHPFIVSMLRGYMDKNRLYILLEYVVGGELFSHLRKAGKFPNDVSKFYCAEVILAFDYLHNKTIVYRDLKPENILLDQDGNIKITDFGFAKRVTERTFTLCGTPEYLAPEIIQSKGHNKAVDWWALGILLYEMLVGYPPFFDDSPMKIYEKILVGKVLFPRWVDSKARDFIKGLLSLDPTKRLGSLPNGTEDIKNHKYFAEVDWNVVLSKKIPAPIPVRQHKEGDTHYFDKYPDSPLNSLRTLTPAQQDCFANFCNGQYTDE
4WB8 Chain:A (23-322)-------NTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEI-------------------------
Receptor file (based on 4WB8) :4WB8_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4WB8
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 02-SEP-14 XXXX

Ligand:

Ligand pdb file :4WB8_ATP_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :ATP_A_3
Ligand Type:non-polymer
Ligand Weight:507.181
Ligand Info:ADENOSINE-5'-TRIPHOSPHATE
Cofactor(s):
4WB8/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4WB8_ATP_A_3_Into_4WB8_CHAIN_A.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):9.32 [pKd]
Docking affinity (XScore Software):11.27 [pKd]
Docking affinity (DSX-Score Software):8.02 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):9.5 [pKd]

Useful files:

Alignment file with ligand : complex.pir