Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGCVFCKKLEPVATAKEDAGLEGDFRSYGAADHYGPDPTKARPASSFAHIPNYSNFSSQAINPGFLDSGTIRGVSGIGVTLFIALYDYEARTEDDLTFTKGEKFHILNNTEGDWWEARSLSSGKTGCIPSNYVAPVDSIQAEEWYFGKIGRKDAERQLLSPGNPQGAFLIRESETTKGAYSLSIRDWDQTRGDHVKHYKIRKLDMGGYYITTRVQFNSVQELVQHYMEVNDGLCNLLIAPCTIMKPQTLGLAKDAWEISRSSITLERRLGTGCFGDVWLGTWNGSTKVAVKTLKPGTMSPKAFLEEAQVMKLLRHDKLVQLYAVVSEEPIYIVTEFMCHGSLLDFLKNPEGQDLRLPQLVDMAAQVAEGMAYMERMNYIHRDLRAANILVGERLACKIADFGLARLIKDDEYNPCQGSKFPIKWTAPEAALFGRFTIKSDVWSFGILLTELITKGRIPYPGMNKREVLEQVEQGYHMPCPPGCPASLYEAMEQTWRLDPEERPTFEYLQSFLEDYFTSAEPQYQPGDQT
3UQG Chain:B (9-284)-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------AKDAWEIPRESLRLEVKLGQ----EVWMGTWNGTTRVAIKTLK----SPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLI-------------PIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGE--
Receptor file (based on 3UQG) :3UQG_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3UQG
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 20-NOV-11 XXXX

Ligand:

Ligand pdb file :3UQG_B5A_B_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :B5A_B_4
Ligand Type:non-polymer
Ligand Weight:232.288
Ligand Info:1-(PIPERIDIN-4-YLMETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE
Cofactor(s):
3UQG/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3UQG_B5A_B_4_Into_3UQG_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-2.73 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-1.97 [pKa]
Docking affinity (XScore Software):-7.2 [pKa]
Docking affinity (DSX-Score Software):-5.25 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-4.3 [pKa]

Useful files:

Alignment file with ligand : complex.pir