Protein/Ligand Complex result page :


Receptor Model:

Query sequenceGNEIADSTVSLVKFIKPDPDAIFSSTCFGDTVSSDPAFSIPIKQESCKNTCSSALFKGSQSANPFPFMDGSYFAFMDDKDYYSLSGILGPPVSSFGDGFEGNGFSNQSLNVAIKQETEDSSFYPENNMPSSAIVGVNSCGQSFHYRIGAQGTISLSRPLNRDQSFQNLSSFPPMSSLVESWKTQSELAQNTLSSRRNDGFPVPGYIPENMSSTTLRSMSTGPSRPSKVCLVCGDEASGCHYGVVTCGSCKVFFKRAVEGKCSRQHSYLCAGRNDCIIDKIRRKNCPACRLQKCLQAGMNLGARKSKKLGKLKGVHEEHPQQPLQQTPTASPKEDTTLTSSSKEPSANSNSLVPLISAVSPAITLSAAVILENIEPEIVYAGYDNTQPDTAENLLSSLNQLAGKQMVQVVKWAKVIPGFRNLPLEDQITLIQYSWMCLSSFALSWRSYKHASSQFLYFAPDLIFNEERMRQSAMYDLCQGMQQISLEFSRLQLTFEEYTLMKVLLLLSTVPKDGLKCQAAFEEMRVNYIKELRKVLLKSPHNSGQSWQRYFQLTKLLDSMQDLVGDLLEFCFYTFRESQALKVEFPAMLVEIISDQLPKVESGIAKPLYFHRK
2PIQ Chain:A (8-249)--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------VLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHT-
Receptor file (based on 2PIQ) :2PIQ_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2PIQ
Information :PDB HORMONE RECEPTOR 13-APR-07 XXXX

Ligand:

Ligand pdb file :2PIQ_RB1_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :RB1_A_4
Ligand Type:non-polymer
Ligand Weight:297.359
Ligand Info:3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]PHENOL
Cofactor(s):
2PIQ/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2PIQ_RB1_A_4_Into_2PIQ_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-0.33 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-0.93 [pKa]
Docking affinity (XScore Software):-8.74 [pKa]
Docking affinity (DSX-Score Software):-4.63 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.7 [pKa]

Useful files:

Alignment file with ligand : complex.pir