Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTQYTAQSLEVLSGLDPVRRRPGMYT----DTSRPNHLAQEVIDNAVDEALAGHADKICVTVYKDGSLSVEDNGRGMPVDIHPEYGQSGIEIILTKLHAGGKFSTDNYQFSGGLHGVGISVVNALSTRVEVEVQRQGNLYQMAFEQGEPVAPLAVLEGKAPKRATGTTVRFWPEAKYF-DSPKFALKALKHNLKAKAVLAAGLKITYIDQINDEKIEWQFENGLVDYLMDELQDREILPNPAFVSSGQADRAACEFAICWNVEGGEQVQESYVNLIPTAQGGTHVNGLRSGVTEALREFCELRNLLPRNLKLSAEDVWDGVNYILSLKFQEPQFSGQTKERLSSREAANIVLNIAKDAFALWLNQHAEIAMQLAEMVISKAGRRLKAAKKVERKKIVSGPALPGKLADCVGQTREESELFIVEGDSAGGSAKQARDKNFQAIMPIRGKILNTWEVSSDEVLASQEVHDIAIAIGVDPGSDDLSELRYGKICILADADSDGLHIATLLCALFVKHFPALVEEGHLYVAMPPLFRIDIGKDVHYALDDEELETILKNVKGNKNPQITRFKGLGEMNAIQLRETTMDPNTRRLVQLDLDDAHLTAGLLDKLLAKKRAADRKQWLEQKGNLADITV
4HYP Chain:D (2-205)-------------GLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGHCKEIIVTIHADNSVSVQDDGRGIPTGI-----VSAAEVIMTVLHAGGKF-----KVSGGLHGVGVSVVNALSQKLELVIQREGKIHRQIYEHGVPQAPLAVT-GETEK--TGTMVRFWPSLETFTNVTEFEYEILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHY----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 4HYP) :4HYP_CHAIN_D.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4HYP
Information :PDB ISOMERASE/ISOMERASE INHIBITOR 13-NOV-12 XXXX

Ligand:

Ligand pdb file :4HYP_1A1_D_11.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :1A1_D_11
Ligand Type:non-polymer
Ligand Weight:363.396
Ligand Info:N-[7-(1H-IMIDAZOL-1-YL)-2-(PYRIDIN-3-YL)[1,3]THIAZOLO[5,4-D]PYRIMIDIN-5-YL]CYCLOPROPANECARBOXAMIDE
Cofactor(s):
4HYP/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4HYP_1A1_D_11_Into_4HYP_CHAIN_D.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.62 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):8.71 [pKd]
Docking affinity (XScore Software):7.83 [pKd]
Docking affinity (DSX-Score Software):7.17 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.3 [pKd]

Useful files:

Alignment file with ligand : complex.pir