Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMLSSFLMLSIISSLLTICVIFLVRMLYIKYTQNIMSHKIWLLVLVSTLIPLIPFYKISNFTFSKDMMNRNVSDTTSSVSHMLDGQQSSVTKDLAINVNQFETSNITYMILLIWVFGSLLCLFYMIKAFRQIDVIKSSSLESSYLNERLKVCQSKMQFYKKHITISYSSNIDNPMVFGLVKSQIVLPTVVVETMNDKEIEYIILHELSHVKSHDLIFNQLYVVFKMIFWFNPALYISKTMMDNDCEKVCDRNVLKILNRHEHIRYGESILKCSILKSQHINNVAAQYLLGFNSNIKERVKYIALYDSMPKPNRNKRIVAYIVCSISLLIQAPLLSAHVQQDKYETNVSYKKLNQLAPYFKGFDGSFVLYNEREQAYSIYNEPESKQRYSPNSTYKIYLALMAFDQNLLSLNHTEQQWDKHQYPFKEWNQDQNLNSSMKYSVNWYYENLNKHLRQDEVKSYLDLIEYGNEEISGNENYWNESSLKISAIEQVNLLKNMKQHNMHFDNKAIEKVENSMTLKQKDTYKYVGKTGTGIVNHKEANGWFVGYVETKDNTYYFATHLKGEDNANGEKAQQISERILKEMELI
3Q7Z Chain:A (25-251)---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------FGSNSGSFVMYSMAADAYYIYNEKESRKRYSPNSTYKIYLAMFGLDRHIINDENSRMSWNHKHYPFDAWNKEQDLNTAMQNSVNWYFERISDQIPKNYTATQLKQLNYGNKNLGSYKSYWMEDSLKISNLEQVIVFKNMMEQNNHFSKKAKNQLSSSLLIKKNEKYELYGKTGTGIVNGKYNNGWFVGYVITNHDKYYFATHL-SDGKPSGKNAELISEKILKEMGVL
Receptor file (based on 3Q7Z) :3Q7Z_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3Q7Z
Information :PDB HYDROLASE REGULATOR/ANTIBIOTIC 05-JAN-11 XXXX

Ligand:

Ligand pdb file :3Q7Z_BOU_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :BOU_A_3
Ligand Type:non-polymer
Ligand Weight:442.486
Ligand Info:(2R,4S)-2-[(1R)-1-{[(2'-CARBOXYBIPHENYL-2-YL)CARBONYL]AMINO}-2-OXOETHYL]-5,5-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID
Cofactor(s):
3Q7Z/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3Q7Z_BOU_A_3_Into_3Q7Z_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-0.05 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-2.63 [pKa]
Docking affinity (XScore Software):-8.1 [pKa]
Docking affinity (DSX-Score Software):-5.34 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-4.0 [pKa]

Useful files:

Alignment file with ligand : complex.pir