Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGCVFCKKLEPVATAKEDAGLEGDFRSYGAADHYGPDPTKARPASSFAHIPNYSNFSSQAINPGFLDSGTIRGVSGIGVTLFIALYDYEARTEDDLTFTKGEKFHILNNTEGDWWEARSLSSGKTGCIPSNYVAPVDSIQAEEWYFGKIGRKDAERQLLSPGNPQGAFLIRESETTKGAYSLSIRDWDQTRGDHVKHYKIRKLDMGGYYITTRVQFNSVQELVQHYMEVNDGLCNLLIAPCTIMKPQTLGLAKDAWEISRSSITLERRLGTGCFGDVWLGTWNGSTKVAVKTLKPGTMSPKAFLEEAQVMKLLRHDKLVQLYAVVSEEPIYIVTEFMCHGSLLDFLKNPEGQDLRLPQLVDMAAQVAEGMAYMERMNYIHRDLRAANILVGERLACKIADFGLARLIKDDEYNPCQGSKFPIKWTAPEAALFGRFTIKSDVWSFGILLTELITKGRIPYPGMNKREVLEQVEQGYHMPCPPGCPASLYEAMEQTWRLDPEERPTFEYLQSFLEDYFTSAEPQYQPGDQT
1YOL Chain:A (6-281)-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------AKDAWEIPRESLRLEVKLGQG--GEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMNKGSLLDFLKGETGKYLRLPQLVDMSAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVAD--------------------PIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGE--
Receptor file (based on 1YOL) :1YOL_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1YOL
Information :PDB TRANSFERASE 27-JAN-05 XXXX

Ligand:

Ligand pdb file :1YOL_S03_C_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :S03_C_3
Ligand Type:non-polymer
Ligand Weight:429.521
Ligand Info:1-{4-[4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL]BENZYL}PIPERIDIN-4-OL
Cofactor(s):
1YOL/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1YOL_S03_C_3_Into_1YOL_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0 [pKd]
Docking affinity (Autodock Software):- [pKd]
Docking affinity (Plants Software):-3.29 [pKd]
Docking affinity (XScore Software):-5.29 [pKd]
Docking affinity (DSX-Score Software):-3.86 [pKd]
Docking affinity (RFScore Software):- [pKd]
Docking affinity (Atome):-4.1 [pKd]

Useful files:

Alignment file with ligand : complex.pir