Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGCVFCKKLEPVATAKEDAGLEGDFRSYGAADHYGPDPTKARPASSFAHIPNYSNFSSQAINPGFLDSGTIRGVSGIGVTLFIALYDYEARTEDDLTFTKGEKFHILNNTEGDWWEARSLSSGKTGCIPSNYVAPVDSIQAEEWYFGKIGRKDAERQLLSPGNPQGAFLIRESETTKGAYSLSIRDWDQTRGDHVKHYKIRKLDMGGYYITTRVQFNSVQELVQHYMEVNDGLCNLLIAPCTIMKPQTLGLAKDAWEISRSSITLERRLGTGCFGDVWLGTWNGSTKVAVKTLKPGTMSPKAFLEEAQVMKLLRHDKLVQLYAVVSEEPIYIVTEFMCHGSLLDFLKNPEGQDLRLPQLVDMAAQVAEGMAYMERMNYIHRDLRAANILVGERLACKIADFGLARLIKDDEYNPCQGSKFPIKWTAPEAALFGRFTIKSDVWSFGILLTELITKGRIPYPGMNKREVLEQVEQGYHMPCPPGCPASLYEAMEQTWRLDPEERPTFEYLQSFLEDYFTSAEPQYQPGDQT
2HWO Chain:B (11-284)-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------DAWEIPRESLRLEVKLGQG--GEVWMGTWNGTTRVAIKTLK-------------QVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGCLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADF-------------------PIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGE--
Receptor file (based on 2HWO) :2HWO_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2HWO
Information :PDB TRANSFERASE 01-AUG-06 XXXX

Ligand:

Ligand pdb file :2HWO_RBS_B_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :RBS_B_4
Ligand Type:non-polymer
Ligand Weight:290.324
Ligand Info:N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE
Cofactor(s):
2HWO/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2HWO_RBS_B_4_Into_2HWO_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.72 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-0.97 [pKa]
Docking affinity (XScore Software):-5.19 [pKa]
Docking affinity (DSX-Score Software):-3.27 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.1 [pKa]

Useful files:

Alignment file with ligand : complex.pir