Automated identification of protein-ligand interaction features using Inductive Logic Programming: a hexose binding case study

Table 3 Non-binding sites negative dataset, composed of random surface pockets that do not bind any ligand

PDB ID	Cavity center	PDB ID	Cavity center	PDB ID	Cavity center
1A04	1424, 2671	1A0I	1689, 799	1A22	2927
1AA7	579	1AF7	631, 1492	1AM2	1277
1ARO	154, 1663	1ATG	1751	1C3G	630, 888
1C3P	1089, 1576	1DXJ	867, 1498	1EVT	2149, 2229
1FI2	1493	1KLM	4373, 4113	1KWP	1212
1QZ7	3592, 2509	1YQZ	4458, 4269	1YVB	1546, 1814
1ZT9	1056, 1188	2A1K	2758, 3345	2AUP	2246
2BG9	14076, 8076	2C9Q	777	2CL3	123, 948
2DN2	749, 1006	2F1K	316, 642	2G50	26265, 31672
2G69	248, 378	2GRK	369, 380	2GSE	337, 10618
2GSH	6260

The table lists the protein’s PDB ID and the specified cavity center, computed as the centroid of the reported PDB atom numbers.

ISSN: 1471-2105