Table 1:

Number of train, validation and test data in each protein category before merging for the new split of PDBBind

Protein type	Train	Validation	Test
hydrolase	4038	318	1377
transferase	2226	1228	1837
other	3050	405	134
transcription	642	52	298
lyase	331	71	465
transport	503	35	83
oxidoreductase	342	52	182
ligase	342	38	90
isomerase	199	70	64
chaperone	50	66	184
membrane	157	56	71
viral	196	18	53
metal containing	85	13	22