Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMLSSFLMLSIISSLLTICVIFLVRMLYIKYTQNIMSHKIWLLVLVSTLIPLIPFYKISNFTFSKDMMNRNVSDTTSSVSHMLDGQQSSVTKDLAINVNQFETSNITYMILLIWVFGSLLCLFYMIKAFRQIDVIKSSSLESSYLNERLKVCQSKMQFYKKHITISYSSNIDNPMVFGLVKSQIVLPTVVVETMNDKEIEYIILHELSHVKSHDLIFNQLYVVFKMIFWFNPALYISKTMMDNDCEKVCDRNVLKILNRHEHIRYGESILKCSILKSQHINNVAAQYLLGFNSNIKERVKYIALYDSMPKPNRNKRIVAYIVCSISLLIQAPLLSAHVQQDKYETNVSYKKLNQLAPYFKGFDGSFVLYNEREQAYSIYNEPESKQRYSPNSTYKIYLALMAFDQNLLSLNHTEQQWDKHQYPFKEWNQDQNLNSSMKYSVNWYYENLNKHLRQDEVKSYLDLIEYGNEEISGNENYWNESSLKISAIEQVNLLKNMKQHNMHFDNKAIEKVENSMTLKQKDTYKYVGKTGTGIVNHKEANGWFVGYVETKDNTYYFATHLKGEDNANGEKAQQISERILKEMELI
3Q81 Chain:A (25-251)---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------FGSNSGSFVMYSMAADAYYIYNEKESRKRYSPNSTYKIYLAMFGLDRHIINDENSRMSWNHKHYPFDAWNKEQDLNTAMQNSVNWYFERISDQIPKNYTATQLKQLNYGNKNLGSYKSYWMEDSLKISNLEQVIVFKNMMEQNNHFSKKAKNQLSSSLLIKKNEKYELYGKTGTGIVNGKYNNGWFVGYVITNHDKYYFATHL-SDGKPSGKNAELISEKILKEMGVL
Receptor file (based on 3Q81) :3Q81_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3Q81
Information :PDB HYDROLASE REGULATOR/ANTIBIOTIC 05-JAN-11 XXXX

Ligand:

Ligand pdb file :3Q81_IM2_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :IM2_A_3
Ligand Type:non-polymer
Ligand Weight:301.360
Ligand Info:(5R)-5-[(1S,2R)-1-FORMYL-2-HYDROXYPROPYL]-3-[(2-{[(E)-IMINOMETHYL]AMINO}ETHYL)SULFANYL]-4,5-DIHYDRO-1H-PYRROLE-2-CARBOXYLIC ACID
Cofactor(s):
3Q81/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3Q81_IM2_A_3_Into_3Q81_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-2.91 [pKa]
Docking affinity (XScore Software):-4.37 [pKa]
Docking affinity (DSX-Score Software):-4.67 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-4.0 [pKa]

Useful files:

Alignment file with ligand : complex.pir