Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMITKAEASKWRLSDLEMRETVGTGTFGRVRLVKHKGTGQYAALKILKKQEILRMKQVDHVMAEASLLQEIDHPFIVSMLRGYMDKNRLYILLEYVVGGELFSHLRKAGKFPNDVSKFYCAEVILAFDYLHNKTIVYRDLKPENILLDQDGNIKITDFGFAKRVTERTFTLCGTPEYLAPEIIQSKGHNKAVDWWALGILLYEMLVGYPPFFDDSPMKIYEKILVGKVLFPRWVDSKARDFIKGLLSLDPTKRLGSLPNGTEDIKNHKYFAEVDWNVVLSKKIPAPIPVRQHKEGDTHYFDKYPDSPLNSLRTLTPAQQDCFANFCNGQYTDE
3AGL Chain:A (41-336)-----------LDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEI-------------------------
Receptor file (based on 3AGL) :3AGL_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3AGL
Information :PDB TRANSFERASE 02-APR-10 XXXX

Ligand:

Ligand pdb file :3AGL_A03_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :A03_A_3
Ligand Type:non-polymer
Ligand Weight:890.013
Ligand Info:(10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]-20,23-BIS(3-CARBAMIMIDAMIDOPROPYL)-10-METHYL-1,8,11,18,21-PENTAOXO-2,9,12,19,22-PENTAAZATETRACOSAN-24-AMIDE
Cofactor(s):
3AGL/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3AGL_A03_A_3_Into_3AGL_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):10.83 [pKd]
Docking affinity (XScore Software):8.81 [pKd]
Docking affinity (DSX-Score Software):9.73 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):9.8 [pKd]

Useful files:

Alignment file with ligand : complex.pir