Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTQYTAQSLEVLSGLDPVRRRPGMYT----DTSRPNHLAQEVIDNAVDEALAGHADKICVTVYKDGSLSVEDNGRGMPVDIHPEYGQSGIEIILTKLHAGGKFSTDNYQFSGGLHGVGISVVNALSTRVEVEVQRQGNLYQMAFEQGEPVAPLAVLEGKAPKRATGTTVRFWPEAKYF-DSPKFALKALKHNLKAKAVLAAGLKITYIDQINDEKIEWQFENGLVDYLMDELQDREILPNPAFVSSGQADRAACEFAICWNVEGGEQVQESYVNLIPTAQGGTHVNGLRSGVTEALREFCELRNLLPRNLKLSAEDVWDGVNYILSLKFQEPQFSGQTKERLSSREAANIVLNIAKDAFALWLNQHAEIAMQLAEMVISKAGRRLKAAKKVERKKIVSGPALPGKLADCVGQTREESELFIVEGDSAGGSAKQARDKNFQAIMPIRGKILNTWEVSSDEVLASQEVHDIAIAIGVDPGSDDLSELRYGKICILADADSDGLHIATLLCALFVKHFPALVEEGHLYVAMPPLFRIDIGKDVHYALDDEELETILKNVKGNKNPQITRFKGLGEMNAIQLRETTMDPNTRRLVQLDLDDAHLTAGLLDKLLAKKRAADRKQWLEQKGNLADITV
4DUH Chain:B (12-217)----------VLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHADNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLHAGGKF------------GVGVSVVNALSQKLELVIQREGKIHRQIYEHGVPQAPLAVT-GETEK--TGTMVRFWPSLETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFH-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4DUH) :4DUH_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4DUH
Information :PDB ISOMERASE/ISOMERASE INHIBITOR 22-FEB-12 XXXX

Ligand:

Ligand pdb file :4DUH_RLI_B_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :RLI_B_4
Ligand Type:non-polymer
Ligand Weight:388.458
Ligand Info:4-{[4'-METHYL-2'-(PROPANOYLAMINO)-4,5'-BI-1,3-THIAZOL-2-YL]AMINO}BENZOIC ACID
Cofactor(s):
4DUH/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4DUH_RLI_B_4_Into_4DUH_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.95 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):8.71 [pKd]
Docking affinity (XScore Software):7.49 [pKd]
Docking affinity (DSX-Score Software):7.19 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.1 [pKd]

Useful files:

Alignment file with ligand : complex.pir