Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMLSSFLMLSIISSLLTICVIFLVRMLYIKYTQNIMSHKIWLLVLVSTLIPLIPFYKISNFTFSKDMMNRNVSDTTSSVSHMLDGQQSSVTKDLAINVNQFETSNITYMILLIWVFGSLLCLFYMIKAFRQIDVIKSSSLESSYLNERLKVCQSKMQFYKKHITISYSSNIDNPMVFGLVKSQIVLPTVVVETMNDKEIEYIILHELSHVKSHDLIFNQLYVVFKMIFWFNPALYISKTMMDNDCEKVCDRNVLKILNRHEHIRYGESILKCSILKSQHINNVAAQYLLGFNSNIKERVKYIALYDSMPKPNRNKRIVAYIVCSISLLIQAPLLSAHVQQDKYETNVSYKKLNQLAPYFKGFDGSFVLYNEREQAYSIYNEPESKQRYSPNSTYKIYLALMAFDQNLLSLNHTEQQWDKHQYPFKEWNQDQNLNSSMKYSVNWYYENLNKHLRQDEVKSYLDLIEYGNEEISGNENYWNESSLKISAIEQVNLLKNMKQHNMHFDNKAIEKVENSMTLKQKDTYKYVGKTGTGIVNHKEANGWFVGYVETKDNTYYFATHLKGEDNANGEKAQQISERILKEMELI
3Q82 Chain:A (25-251)---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------FGSNSGSFVMYSMAADAYYIYNEKESRKRYSPNSTYKIYLAMFGLDRHIINDENSRMSWNHKHYPFDAWNKEQDLNTAMQNSVNWYFERISDQIPKNYTATQLKQLNYGNKNLGSYKSYWMEDSLKISNLEQVIVFKNMMEQNNHFSKKAKNQLSSSLLIKKNEKYELYGKTGTGIVNGKYNNGWFVGYVITNHDKYYFATHL-SDGKPSGKNAELISEKILKEMGVL
Receptor file (based on 3Q82) :3Q82_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3Q82
Information :PDB HYDROLASE REGULATOR/ANTIBIOTIC 05-JAN-11 XXXX

Ligand:

Ligand pdb file :3Q82_KOL_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :KOL_A_3
Ligand Type:non-polymer
Ligand Weight:385.477
Ligand Info:(4R,5S)-3-{[(3S,5S)-5-(DIMETHYLCARBAMOYL)PYRROLIDIN-3-YL]SULFANYL}-5-[(2S,3R)-3-HYDROXY-1-OXOBUTAN-2-YL]-4-METHYL-4,5-DIHYDRO-1H-PYRROLE-2-CARBOXYLIC ACID
Cofactor(s):
3Q82/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3Q82_KOL_A_3_Into_3Q82_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-1.58 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-3.05 [pKa]
Docking affinity (XScore Software):-5.32 [pKa]
Docking affinity (DSX-Score Software):-5.19 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.8 [pKa]

Useful files:

Alignment file with ligand : complex.pir