Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMPQLYIYIRLLGAYLFIISRVQGQNLDSMLHGTGMKSDSDQKKSENGVTLAPEDTLPFLKCYCSGHCPDDAINNTCITNGHCFAIIEEDDQGETTLASGCMKYEGSDFQCKDSPKAQLRRTIECCRTNLCNQYLQPTLPPVVIGPFFDGSIRWLVLLISMAVCIIAMIIFSSCFCYKHYCKSISSRRRYNRDLEQDEAFIPVGESLKDLIDQSQSSGSGSGLPLLVQRTIAKQIQMVRQVGKGRYGEVWMGKWRGEKVAVKVFFTTEEASWFRETEIYQTVLMRHENILGFIAADIKGTGSWTQLYLITDYHENGSLYDFLKCATLDTRALLKLAYSAACGLCHLHTEIYGTQGKPAIAHRDLKSKNILIKKNGSCCIADLGLAVKFNSDTNEVDVPLNTRVGTKRYMAPEVLDESLNKNHFQPYIMADIYSFGLIIWEMARRCITGGIVEEYQLPYYNMVPSDPSYEDMREVVCVKRLRPIVSNRWNSDECLRAVLKLMSECWAHNPASRLTALRIKKTLAKMVESQDVKI
4X0M Chain:A (2-303)------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------TIARTIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQEGI--
Receptor file (based on 4X0M) :4X0M_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4X0M
Information :PDB TRANSFERASE 21-NOV-14 XXXX

Ligand:

Ligand pdb file :4X0M_3WA_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :3WA_A_2
Ligand Type:non-polymer
Ligand Weight:162.149
Ligand Info:4-aminopyrido[2,3-d]pyrimidin-5(8H)-one
Cofactor(s):
4X0M/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4X0M_3WA_A_2_Into_4X0M_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-0.99 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-0.34 [pKa]
Docking affinity (XScore Software):-6.93 [pKa]
Docking affinity (DSX-Score Software):-4.73 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.2 [pKa]

Useful files:

Alignment file with ligand : complex.pir