Protein/Ligand Complex result page :


Receptor Model:

Query sequenceGNEIADSTVSLVKFIKPDPDAIFSSTCFGDTVSSDPAFSIPIKQESCKNTCSSALFKGSQSANPFPFMDGSYFAFMDDKDYYSLSGILGPPVSSFGDGFEGNGFSNQSLNVAIKQETEDSSFYPENNMPSSAIVGVNSCGQSFHYRIGAQGTISLSRPLNRDQSFQNLSSFPPMSSLVESWKTQSELAQNTLSSRRNDGFPVPGYIPENMSSTTLRSMSTGPSRPSKVCLVCGDEASGCHYGVVTCGSCKVFFKRAVEGKCSRQHSYLCAGRNDCIIDKIRRKNCPACRLQKCLQAGMNLGARKSKKLGKLKGVHEEHPQQPLQQTPTASPKEDTTLTSSSKEPSANSNSLVPLISAVSPAITLSAAVILENIEPEIVYAGYDNTQPDTAENLLSSLNQLAGKQMVQVVKWAKVIPGFRNLPLEDQITLIQYSWMCLSSFALSWRSYKHASSQFLYFAPDLIFNEERMRQSAMYDLCQGMQQISLEFSRLQLTFEEYTLMKVLLLLSTVPKDGLKCQAAFEEMRVNYIKELRKVLLKSPHNSGQSWQRYFQLTKLLDSMQDLVGDLLEFCFYTFRESQALKVEFPAMLVEIISDQLPKVESGIAKPLYFHRK
3E7C Chain:A (6-256)-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------PQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMYLMAFALGWRSYRQ---NLLCFAPDLIINEQRMTLPGMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLD-KTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQ-
Receptor file (based on 3E7C) :3E7C_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3E7C
Information :PDB TRANSCRIPTION 18-AUG-08 XXXX

Ligand:

Ligand pdb file :3E7C_866_A_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :866_A_5
Ligand Type:non-polymer
Ligand Weight:562.350
Ligand Info:5-AMINO-N-[(2S)-2-({[(2,6-DICHLOROPHENYL)CARBONYL](ETHYL)AMINO}METHYL)-3,3,3-TRIFLUORO-2-HYDROXYPROPYL]-1-(4-FLUOROPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE
Cofactor(s):
3E7C/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3E7C_866_A_5_Into_3E7C_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-0.29 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-1.23 [pKa]
Docking affinity (XScore Software):-5.87 [pKa]
Docking affinity (DSX-Score Software):-6.51 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.5 [pKa]

Useful files:

Alignment file with ligand : complex.pir