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_3WK_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :3WK_A_2
Ligand Type:non-polymer
Ligand Weight:253.259
Ligand Info:4-[(4-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one
Cofactor(s):
4X2G/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4X2G_3WK_A_2_Into_4X2G_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-2.68 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-1.93 [pKa]
Docking affinity (XScore Software):-6.13 [pKa]
Docking affinity (DSX-Score Software):-5.30 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-4.0 [pKa]

Useful files:

Alignment file with ligand : complex.pir