Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMDSKESLAPPGRDEVPSSLLGRGRGSVMDLYKTLRGGATVKVSASSPSVAAASQADSKQQRILLDFSKGSASNAQQQQQQQQPQPDLSKAVSLSMGLYMGETETKVMGNDLGYPQQGQLGLSSGETDFRLLEESIANLNRSTSRPENPKSSTPAAGCATPTEKEFPQTHSDPSSEQQNRKSQPGTNGGSVKLYTTDQSTFDILQDLEFSAGSPGKETNESPWRSDLLIDENLLSPLAGEDDPFLLEGDVNEDCKPLILPDTKPKIQDTGDTILSSPSSVALPQVKTEKDDFIELCTPGVIKQEKLGPVYCQASFSGTNIIGNKMSAISVHGVSTSGGQMYHYDMNTASLSQQQDQKPVFNVIPPIPVGSENWNRCQGSGEDNLTSLGAMNFAGRSVFSNGYSSPGMRPDVSSPPSSSSTATGPPPKLCLVCSDEASVCHYGVLTCGSCKVFFKRAVEGQHNYLCAGRNDCIIDKIRRKNCPACRYRKCLQAGMNLEARKTKKKIKGIQQATAGVSQDTSENANKTIVPAALPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSAWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMFLMAFALGWRSYRQASGNLLCFAPDLIINEQRMTLPCMYDQCKHMLFISTELQRLQVSYEEYLCMKTLLLLSSVPKEGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHDVVENLLSYCFQTFLD-KSMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK
3G8O Chain:A (12-262)----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------QLIPPLINLLMSIEPDVIYAGHDNTK-DTSSSLLTSLNQLGERQLLSVVKWSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDLILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPLEGLRSQTQFEEMRSSYIRELIKAIGLRQKGVVSSSQRFYQLTKLLDNLHDLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHK-
Receptor file (based on 3G8O) :3G8O_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3G8O
Information :PDB TRANSCRIPTION 12-FEB-09 XXXX

Ligand:

Ligand pdb file :3G8O_30X_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :30X_A_3
Ligand Type:non-polymer
Ligand Weight:367.293
Ligand Info:N~2~-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-N,N-DIMETHYL-N~2~-(2,2,2-TRIFLUOROETHYL)-L-ALANINAMIDE
Cofactor(s):
3G8O/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3G8O_30X_A_3_Into_3G8O_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-5.86 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-4.80 [pKa]
Docking affinity (XScore Software):-5.75 [pKa]
Docking affinity (DSX-Score Software):-6.53 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-5.7 [pKa]

Useful files:

Alignment file with ligand : complex.pir