Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGCVFCKKLEPVATAKEDAGLEGDFRSYGAADHYGPDPTKARPASSFAHIPNYSNFSSQAINPGFLDSGTIRGVSGIGVTLFIALYDYEARTEDDLTFTKGEKFHILNNTEGDWWEARSLSSGKTGCIPSNYVAPVDSIQAEEWYFGKIGRKDAERQLLSPGNPQGAFLIRESETTKGAYSLSIRDWDQTRGDHVKHYKIRKLDMGGYYITTRVQFNSVQELVQHYMEVNDGLCNLLIAPCTIMKPQTLGLAKDAWEISRSSITLERRLGTGCFGDVWLGTWNGSTKVAVKTLKPGTMSPKAFLEEAQVMKLLRHDKLVQLYAVVSEEPIYIVTEFMCHGSLLDFLKNPEGQDLRLPQLVDMAAQVAEGMAYMERMNYIHRDLRAANILVGERLACKIADFGLARLIKDDEYNPCQGSKFPIKWTAPEAALFGRFTIKSDVWSFGILLTELITKGRIPYPGMNKREVLEQVEQGYHMPCPPGCPASLYEAMEQTWRLDPEERPTFEYLQSFLEDYFTSAEPQYQPGDQT
3DQX Chain:B (12-284)--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------AWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIE-------QGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGE--
Receptor file (based on 3DQX) :3DQX_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3DQX
Information :PDB TRANSFERASE 09-JUL-08 XXXX

Ligand:

Ligand pdb file :3DQX_AMP_B_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :AMP_B_4
Ligand Type:non-polymer
Ligand Weight:347.224
Ligand Info:ADENOSINE MONOPHOSPHATE
Cofactor(s):
3DQX/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3DQX_AMP_B_4_Into_3DQX_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-0.79 [pKd]
Docking affinity (Autodock Software):- [pKd]
Docking affinity (Plants Software):-1.91 [pKd]
Docking affinity (XScore Software):-8.31 [pKd]
Docking affinity (DSX-Score Software):-5.59 [pKd]
Docking affinity (RFScore Software):- [pKd]
Docking affinity (Atome):-4.2 [pKd]

Useful files:

Alignment file with ligand : complex.pir