Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMDSKESLAPPGRDEVPSSLLGRGRGSVMDLYKTLRGGATVKVSASSPSVAAASQADSKQQRILLDFSKGSASNAQQQQQQQQPQPDLSKAVSLSMGLYMGETETKVMGNDLGYPQQGQLGLSSGETDFRLLEESIANLNRSTSRPENPKSSTPAAGCATPTEKEFPQTHSDPSSEQQNRKSQPGTNGGSVKLYTTDQSTFDILQDLEFSAGSPGKETNESPWRSDLLIDENLLSPLAGEDDPFLLEGDVNEDCKPLILPDTKPKIQDTGDTILSSPSSVALPQVKTEKDDFIELCTPGVIKQEKLGPVYCQASFSGTNIIGNKMSAISVHGVSTSGGQMYHYDMNTASLSQQQDQKPVFNVIPPIPVGSENWNRCQGSGEDNLTSLGAMNFAGRSVFSNGYSSPGMRPDVSSPPSSSSTATGPPPKLCLVCSDEASVCHYGVLTCGSCKVFFKRAVEGQHNYLCAGRNDCIIDKIRRKNCPACRYRKCLQAGMNLEARKTKKKIKGIQQATAGVSQDTSENANKTIVPAALPQLTPTLVSLLEVIEPEVLYAGYDSSVPDSAWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMFLMAFALGWRSYRQASGNLLCFAPDLIINEQRMTLPCMYDQCKHMLFISTELQRLQVSYEEYLCMKTLLLLSSVPKEGLKSQELFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHDVVENLLSYCFQTFLDKSMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQK
3H52 Chain:C (5-253)-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------LTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPDMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQALFDAIRMTYIKELGKAIVKREGNSSQNSQRFYQLTKLLDSMHEVVENLLNYCFQTF-------------AEIITNQIPKYSNGNIKKLLFHQ-
Receptor file (based on 3H52) :3H52_CHAIN_C.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3H52
Information :PDB HORMONE RECEPTOR 21-APR-09 XXXX

Ligand:

Ligand pdb file :3H52_486_C_10.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :486_C_10
Ligand Type:non-polymer
Ligand Weight:429.601
Ligand Info:11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE
Cofactor(s):
3H52/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3H52_486_C_10_Into_3H52_CHAIN_C.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-0.97 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-7.01 [pKa]
Docking affinity (XScore Software):-7.67 [pKa]
Docking affinity (DSX-Score Software):-5.20 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-5.2 [pKa]

Useful files:

Alignment file with ligand : complex.pir