Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMPQLYIYIRLLGAYLFIISRVQGQNLDSMLHGTGMKSDSDQKKSENGVTLAPEDTLPFLKCYCSGHCPDDAINNTCITNGHCFAIIEEDDQGETTLASGCMKYEGSDFQCKDSPKAQLRRTIECCRTNLCNQYLQPTLPPVVIGPFFDGSIRWLVLLISMAVCIIAMIIFSSCFCYKHYCKSISSRRRYNRDLEQDEAFIPVGESLKDLIDQSQSSGSGSGLPLLVQRTIAKQIQMVRQVGKGRYGEVWMGKWRGEKVAVKVFFTTEEASWFRETEIYQTVLMRHENILGFIAADIKGTGSWTQLYLITDYHENGSLYDFLKCATLDTRALLKLAYSAACGLCHLHTEIYGTQGKPAIAHRDLKSKNILIKKNGSCCIADLGLAVKFNSDTNEVDVPLNTRVGTKRYMAPEVLDESLNKNHFQPYIMADIYSFGLIIWEMARRCITGGIVEEYQLPYYNMVPSDPSYEDMREVVCVKRLRPIVSNRWNSDECLRAVLKLMSECWAHNPASRLTALRIKKTLAKMVESQDVKI
4X2G Chain:A (2-303)------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------TIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQEGI--
Receptor file (based on 4X2G) :4X2G_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4X2G
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 26-NOV-14 XXXX

Ligand:

Ligand pdb file :4X2G_TRS_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :TRS_A_4
Ligand Type:non-polymer
Ligand Weight:122.143
Ligand Info:2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL
Cofactor(s):
4X2G/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4X2G_TRS_A_4_Into_4X2G_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0.09 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):0 [pKa]
Docking affinity (XScore Software):-3.38 [pKa]
Docking affinity (DSX-Score Software):-4.09 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.7 [pKa]

Useful files:

Alignment file with ligand : complex.pir