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Table 6 THEMATICS predicted binding clusters for apo and holo structures.

From: Selective prediction of interaction sites in protein structures with THEMATICS

Protein Ligand Apo Holo PDB ID THEMATICS Result
ATP:corrinoid adenosyltransferase ATP 1G5R K41 D127 E128 Y131 R161       
   1G5T K41 D127 E128 Y131        
Intestinal Fatty Acid Binding Protein MYR 1IFB Y14 D34   Y70 R106 Y117 R126     
   1ICM Y14 D34 R56 Y70 R106 Y117      
HPV11 regulatory protein ALQ, 434 1R6K H29 H32          
   1R6N H29 H32          
Proline 3-hydroxylase FE (II), sulfate 1E5R R97 H107 H135 H158 R168 H238 Y239 H244    
   1E5S R97 H107 H135 H158   H238 Y239 H244    
Glyoxalase 1 Ni(II) 1FA8 H5 E56 Y72 H74 D115 D117   E122    
   1F9Z H5 E56 Y72 H74 D115   Y119 E122    
β-Amylase maltose 1B90 Y14 Y44 D49 H89 Y164 E172 R174    Y310 E367
   1B9Z Y14 Y44 D49 H89 Y164 E172 R174 Y178 K287 Y310 E367
GlcAT-P UDP, Mn(II) 1V82 E101 R104 D195 D196 D197 Y200 D254     
   1V83 E101 R104 D195 D196 D197 Y200 D254     
Retinol-binding protein II retinal 1OPA Y19 Y60 C95   C121       
   1OPB Y19   C95 R104 C121       
  1. For each protein, the predicted binding cluster for the apo form is given in the top row and for the holo form in the second row. Predictions obtained using a Z score cut-off of 1.0. Residues that make contact with the ligand are shown in bold.
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BMC Bioinformatics

ISSN: 1471-2105

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