Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMRKILVTNALPYANGPIHMGHLLGYIQADIWVRAMRAMGHDVTYVCADDAHGTAIMLRAEANGISPEEQIANVQKEHIRDFDGFGVHFDHYDSTHSDVNKARSTDIYIKNREAGNIAVRPVTQLFDPEKGMFLSDRFIKGTCPKCKSEDQYGDSCEVCGTTYNATELLNPRSTLSGATPVEKSSDHYFFKLPNFAEYLQKWTRDEGRLPLSIANKLDEWFEAGLADWDISRDAPYFGFEIPDAPNKYFYVWVDAPIGYMSSFENYIKTKRPDLNFDDFWKKDSQNEVYHFIGKDIVYFHALFWPAMLEGANYRTPTGLFVNGFLTVNGQKMSKSRGTFIKAETYLQHLNPEYLRYYFASKLSDKVEDSDLNLDDFVQKVNSDLVGKVVNIASRCAKFINSSFNNTLSSTCAESDLVQSFIDAGDSIAAAYEAREFSTAIREIMALADRANQYIDEKKPWALAKQEGQEQQVLDVCSVGINLFRQLAVYLAPVLSTLAQQVQDFLKLESFDFESRKQILVSHEIAQFQPLMQRVDPKAVAAMVDASKESLGAPAPQATKAAKKEKSAEKKVAPTSAVGEAEIIGIEDFLKVDLRVAQVVEAGTVEGSDKLLQLTLDVGEAEPRNVFSGIRSQYAPEDLKGKLVVMVANLAPRKMRFGISNGMVLAAGNGEGIFIISPDSGAKPGDKVS
1PFW Chain:A (5-549)-KKILVTCALPYANGSIHLGHMLEHIQADVWVRYQRMRGHEVNFICADDAHGTPIMLKAQQLGITPEQMIGEMSQEHQTDFAGFNISYDNYHSTHSEENRQLSELIYSRLKENGFIKNRTISQLYDPEKGMFLPDRFVKGTCPKCKSPDQYGDNCEVCGATYSPTELIEPKSVVSGATPVMRDSEHFFFDLPSFSEMLQAWTRS-GALQEQVANKMQEWFESGLQQWDISRDAPYFGFEIPNAPGKYFYVWLDAPIGYMGSFKNLCDKRGDSVSFDEYWKKDSTAELYHFIGKDIVYFHSLFWPAMLEGSNFRKPSNLFVHGYVTVNGAKMSKSRGTFIKASTWLNHFDADSLRYYYTAKLSSRIDDIDLNLEDFVQRVNADIVNKVVNLASRNAGFINKRFDGVLASELADPQLYKTFTDAAEVIGEAWESREFGKAVREIMALADLANRYVDEQAPWVVAKQEGRDADLQAICSMGINLFRVLMTYLKPVLPKLTERAEAFLNTE-LTWDGIQQPLLGHKVNPFKALYNRIDMRQVEALVEASKEE-------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 1PFW) :1PFW_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1PFW
Information :PDB LIGASE 27-MAY-03 XXXX

Ligand:

Ligand pdb file :1PFW_MF3_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :MF3_A_3
Ligand Type:non-polymer
Ligand Weight:203.179
Ligand Info:2-AMINO-4-TRIFLUOROMETHYLSULFANYL-BUTYRIC ACID
Cofactor(s):
1PFW/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1PFW_MF3_A_3_Into_1PFW_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):2.66 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):3.62 [pKd]
Docking affinity (XScore Software):4.07 [pKd]
Docking affinity (DSX-Score Software):5.02 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):3.8 [pKd]

Useful files:

Alignment file with ligand : complex.pir