Wanted: unique names for unique atom positions. PDB-wide analysis of diastereotopic atom names of small molecules containing diphosphate

Table 1 Naming convention statistics for selected ligands

ligand code	ligand name	center atom	*pro*-S	*pro*-R	#	bias (%)	example PDB
ACO	acetyl-coenzyme A	P1A	O1A	O2A	22	42%	1DM3
			O2A	O1A	30	58%	1B87
		P2A	O4A	O5A	25	48%	1B87
			O5A	O4A	27	52%	1DM3
ADP	adenosine-5'-diphosphate	PA	O1A	O2A	211	33%	1A6E
			O2A	O1A	419	67%	13PK
ATP	adenosine-5'-triphosphate	PA	O1A	O2A	103	30%	1B0U
			O2A	O1A	240	70%	1A0I
COA	coenzyme A	P1A	O1A	O2A	67	45%	1ACA
			O2A	O1A	81	55%	1CM0
		P2A	O4A	O5A	67	46%	1ESM
			O5A	O4A	78	54%	1ACA
CTP	cytidine-5'-triphosphate	PA	O1A	O2A	20	49%	1GQ9
			O2A	O1A	21	51%	1COZ
FAD	flavin-adenine dinucleotide	P	O1P	O2P	554	87%	1A8P
			O2P	O1P	81	13%	1B2R
		PA	O1A	O2A	290	46%	1AHV
			O2A	O1A	345	54%	1A8P
GTP	guanosine-5'-triphosphate	PA	O1A	O2A	35	36%	1CKM
			O2A	O1A	62	64%	1A8R
NAD	nicotinamide-adenine-dinucleotide	PA	O1A	O2A	144	27%	1A5Z
			O2A	O1A	388	73%	1A4Z
		PN	O1N	O2N	394	74%	1A4Z
			O2N	O1N	135	26%	1A7A
NAP	nadp nicotinamide-adenine-dinucleotide phosphate	PA	O1A	O2A	87	26%	1CIV
			O2A	O1A	247	74%	1A27
		PN	O1N	O2N	280	83%	1A27
			O2N	O1N	58	17%	1A80
TPP	thiamine diphosphate (i.e. vitamin B₁)	PA	O1A	O2A	25	56%	1AY0
			O2A	O1A	20	44%	1B0P
UDP	uridine-5'-diphosphate	PA	O1A	O2A	80	79%	1BGU
			O2A	O1A	21	21%	1C3J

ISSN: 1471-2105