8 ZN
11 ZN
16 GOL
17 GOL
27 NA
28 NA
30 GOL NA
32 NA
33 GOL NA
35 NA
38 GOL
39 NA
40 NA
42 NA
44 ZN
48 NA
49 NA
63 NA
64 NA
80 NA
81 NA
83 NA
84 CL NA
85 CL NA
87 GOL
88 GOL
90 ZN NA
91 NA
92 GOL CL NA
94 GOL CL NA
97 NA
98 NA
99 NA
100 NA
101 NA
102 NA
103 NA
108 NA
109 GOL NA
110 GOL NA
113 NA
114 NA
118 NA
131 GOL

NA probably stabilizing atom in the x-ray structure; drop. GOL (Glycerol) seems unlikely. CL possibly water exposed and unlikely.

Domenico:
Target predicted to belong to the Hit family by Interproscan, which are conserved nucleotide binding hydrolases. However, the sequence does not perfectly match the usual motif H-x-H-x-H-XX - where X is a hydrofobic residue. Indeed. we have His92-Val93-His94-Val95-Ile96-Ala97-Arg98. Despite this, the target could still bind its ligand as suggested by mutagenesis experiments in human - see P49789. This link corresponds to one of Genthreader's high confidence hits - 1fitA0. there's another such template in SwissProt - 1y23A0 - but its annotation is not useful for our residue-level prediction. In the end, I would suggest to ignore the information from PBsum contacts and to base our submission on the sequence information available for P49789, although we should probably refine it.

As David suggested, the following prediction was generated through SAS. In order to include information from 3llj - the only template Genthreader finds bound to a nucleotide - I only aligned the target against the structures 3I24A, 2OIKA, 2EO4A, 1FITA and 3LLJA. Residues matching a PDB site record are potentially binding the ligand: 27, 28, 30, 32, 33, 35, 40, 48, 49, 63, 64, 80, 81, 84, 85, 91, 92, 94, 97, 98, 99, 100, 101, 102, 108, 109, 110
After filtering residues with a conservation score < 7, we get this prediction:

PFRMAT FN
TARGET T0522
AUTHOR 7656-5034-1890
REMARK Sequence consensus of contacts between homologous structures and ligands
METHOD pGenTHREADER and PDBSum and CSA data mining.
MODEL 1
Binding site: 35, 40, 80, 85, 92, 94, 98, 102, 108, 110
END

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