Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGGRSSCEDPGCPRDEERAPRMGCMKSKFLQVGGNTFSKTETSASPHCPVYVPDPTSTIKPGPNSHNSNTPGIREAGSEDIIVVALYDYEAIHHEDLSFQKGDQMVVLEESGEWWKARSLATRKEGYIPSNYVARVDSLETEEWFFKGISRKDAERQLLAPGNMLGSFMIRDSETTKGSYSLSVRDYDPRQGDTVKHYKIRTLDNGGFYISPRSTFSTLQELVDHYKKGNDGLCQKLSVPCMSSKPQKPWEKDAWEIPRESLKLEKKLGAGQFGEVWMATYNKHTKVAVKTMKPGSMSVEAFLAEANVMKTLQHDKLVKLHAVVTKEPIYIITEFMAKGSLLDFLKSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIHRDLRAANILVSASLVCKIADFGLARVIEDNEYTAREGAKFPIKWTAPEAINFGSFTIKSDVWSFGILLMEIVTYGRIPYPGMSNPEVIRALERGYRMPRPENCPEELYNIMMRCWKNRPEERPTFEYIQSVLDDFYTATESQYQQQP
4LUD Chain:A (9-447)--------------------------------------------------------------------------------IIVVALYDYEAIHHEDLSFQKGDQMVVLEESGEWWKARSLATRKEGYIPSNYVAR---LETEEWFFKGISRKDAERQLLAPGNMLGSFMIRDSETTKGSYSLSVRDYDPRQGDTVKHYKIRTLD--GFYISPRSTFSTLQELVDHYKKGNDGLCQKLSVPCMSSKPQKPWEKDAWEIPRESLKLEKKLGAGQFGEVWMATYNKHTKVAVKTMKP---SVEAFLAEANVMKTLQHDKLVKLHAVVTKEPIYIITEFMAKGSLLDFLKSDEGSKQPLPKLIDFSAQIAEGMAFIEQRNYIHRDLRAANILVSASLVCKIADFGLARVI-------------PIKWTAPEAINFGSFTIKSDVWSFGILLMEIVTYGRIPYPGMSNPE----LERGYRMPRPENCPEELYNIMMRCWKNRPEERPTFEYIQSVLDDFYTATESQ-----
Receptor file (based on 4LUD) :4LUD_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4LUD
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 25-JUL-13 XXXX

Ligand:

Ligand pdb file :4LUD_SK8_A_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :SK8_A_5
Ligand Type:non-polymer
Ligand Weight:297.349
Ligand Info:6-(4-FLUOROPHENYL)-5-(PYRIDIN-4-YL)-2,3-DIHYDROIMIDAZO[2,1-B][1,3]THIAZOLE
Cofactor(s):
4LUD/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4LUD_SK8_A_5_Into_4LUD_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-2.75 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-3.83 [pKa]
Docking affinity (XScore Software):-6.22 [pKa]
Docking affinity (DSX-Score Software):-5.55 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-4.6 [pKa]

Useful files:

Alignment file with ligand : complex.pir