Protein/Ligand Complex result page :


Receptor Model:

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

Template (Experimental Origine of Ligand):

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

Ligand:

Ligand pdb file :3AGM_A67_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :A67_A_2
Ligand Type:non-polymer
Ligand Weight:1296.552
Ligand Info:N~2~-{8-OXO-8-[4-(9H-PURIN-6-YL)PIPERAZIN-1-YL]OCTANOYL}-D-ARGINYL-D-ARGINYL-D-ARGINYL-D-ARGINYL-D-ARGINYL-D-ARGININAMIDE
Cofactor(s):
3AGM/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3AGM_A67_A_2_Into_3AGM_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):7.66 [pKd]
Docking affinity (XScore Software):7.18 [pKd]
Docking affinity (DSX-Score Software):9.56 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):8.1 [pKd]

Useful files:

Alignment file with ligand : complex.pir