Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMDSKESLTPGREENPSSVLAQERGDVMDFYKTLRGGATVKVSASSPSLAVASQSDSKQRRLLVDFPKGSVSNAQQPDLSKAVSLSMGLYMGETETKVMGNDLGFPQQGQISLSSGETDLKLLEESIANLNRSTSVPENPKSSASTAVSAAPTEKEFPKTHSDVSSEQQHLKGQTGTNGGNVKLYTTDQSTFDILQDLEFSSGSPGKETNESPWRSDLLIDENCLLSPLAGEDDSFLLEGNSNEDCKPLILPDTKPKIKDNGDLVLSSPSNVTLPQVKTEKEDFIELCTPGVIKQEKLGTVYCQASFPGANIIGNKMSAISVHGVSTSGGQMYHYDMNTASLSQQQDQKPIFNVIPPIPVGSENWNRCQGSGDDNLTSLGTLNFPGRTVFSNGYSSPSMRPDVSSPPSSSSTATTGPPPKLCLVCSDEASGCHYGVLTCGSCKVFFKRAVEGQHNYLCAGRNDCIIDKIRRKNCPACRYRKCLQAGMNLEARKTKKKIKGIQQATTGVSQETSENPGNKTIVPATLPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMFLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPCMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK
3K23 Chain:C (7-257)--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------LPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMYLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPGMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLK-QELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTM-IEFPEMLAEIITNQIPKY---NIKKLLFH--
Receptor file (based on 3K23) :3K23_CHAIN_C.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3K23
Information :PDB TRANSCRIPTION 29-SEP-09 XXXX

Ligand:

Ligand pdb file :3K23_JZN_C_9.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :JZN_C_9
Ligand Type:non-polymer
Ligand Weight:655.691
Ligand Info:1-{[3-(4-{[(2R)-4-(5-FLUORO-2-METHOXYPHENYL)-2-HYDROXY-4-METHYL-2-(TRIFLUOROMETHYL)PENTYL]AMINO}-6-METHYL-1H-INDAZOL-1-YL)PHENYL]CARBONYL}-D-PROLINAMIDE
Cofactor(s):
3K23/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3K23_JZN_C_9_Into_3K23_CHAIN_C.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-2.09 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-8.80 [pKa]
Docking affinity (XScore Software):-7.67 [pKa]
Docking affinity (DSX-Score Software):-7.49 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-6.5 [pKa]

Useful files:

Alignment file with ligand : complex.pir