The target should be an Isochorismate synthase - EC number - according to InterproScan and similarity to known structures. CSA data clearly suggest that His276 plays a catalytic role, but these annotation are based on PSI-BLAST alignments to enzymes in different EC classes. The closest template is 3hwoA0 and is bound to the relevant substrate. The paper describing the characterization of this protein identifies the following catalytic residues: K135, E185, E229, A291, L304, F325, I334, R335, F347, E361, E364 and K368. In the target sequence they correspond to: K142, E197, E241, A304, L305, F328, I347, R348, Y360, E374, E377 and K381. They are all identically conserved but one, so this should be fairly confident.
Enzymes acting on isochrismate are also known to use Mg as a cofactor - see the paper above and SwissProt annotations for the templates. Only three Genthreader's hits have been complexed with Mg and their consensus gives E241 and E377.
Finally, ligand binding residues can be predicted from 6 certain hits bound to valid ligands. The consensus from at least 3 complexes is: A304, I347, R348, A361, G362, A363 and K381.

AUTHOR 7656-5034-1890
REMARK Sequence consensus of contacts between homologous structures and ligands
METHOD pGenTHREADER and PDBSum and CSA data mining.
Binding site: 142, 197, 241, 304, 305, 328, 347, 348, 360, 361, 362, 363, 374, 377, 381

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« This page (revision-1) was last changed on 09-Jul-2010 12:14 by UnknownAuthor