Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMHLATETAPSMATYSSTYFNSSLHAHSTSVSSSNLAAMNSLDTHPGYMGNSLNGPRSMTTNMNSMCSPGNNIGLPYRVIASSMGPHSLPSPTILNYPGHESPPFNILNNVSCSEDIKPPPGLSSLGSPCMNNYSCNSPGALTKHICAICGDRSSGKHYGVYSCEGCKGFFKRTIRKDLVYTCRDSKDCLIDKRQRNRCQYCRYQKCLAMGMKREAVQEERQRSREKSDTEAESTSSTSEEMPVERILEAELAVDPKIEAFGDAGLPNSTNDPVTNICHAADKQLFTLVEWAKRIPYFSDLPLEDQVILLRAGWNELLIASFSHRSVSVQDGILLATGLHVHRSSAHNAGVGSIFDRVLTELVSKMKDMDMDKSELGCLRAIVLFNPDAKGLSNAAEVEALREKVYATLESYTKQKYPDQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLETPHQIS
3PCU Chain:A (1-230)-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------DMPVERILEAELAVE----------------DPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP----
Receptor file (based on 3PCU) :3PCU_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3PCU
Information :PDB TRANSCRIPTION/TRANSCRIPTION REGULATOR 22-OCT-10 XXXX

Ligand:

Ligand pdb file :3PCU_LX8_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :LX8_A_3
Ligand Type:non-polymer
Ligand Weight:356.418
Ligand Info:2-[(2S)-6-(2-METHYLBUT-3-EN-2-YL)-7-OXO-2,3-DIHYDRO-7H-FURO[3,2-G]CHROMEN-2-YL]PROPAN-2-YL ACETATE
Cofactor(s):
3PCU/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3PCU_LX8_A_3_Into_3PCU_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-2.87 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-0.53 [pKa]
Docking affinity (XScore Software):-8.32 [pKa]
Docking affinity (DSX-Score Software):-6.78 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-4.6 [pKa]

Useful files:

Alignment file with ligand : complex.pir