9NIR

Human Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (ENPP3) inhibitor complex

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Ectonucleotide pyrophosphatase/phosphodiesterase family member 3	polymer	820	94210.9	1	UniProt (O14638) Pfam (PF01033) Pfam (PF01663)	Homo sapiens (human)	E-NPP 3,NPP3,Alkaline phosphodiesterase I,Dinucleoside polyphosphatase,Nucleotide diphosphatase,Nucleotide pyrophosphatase,NPPase,Phosphodiesterase I beta,PD-Ibeta,Phosphodiesterase I/nucleotide pyrophosphatase 3
2	B, C, D, E, F... (B, C, D, E, F...)	beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		586.5	7	In PDB GlyTouCan (G15407YE)
3	I (I)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	1	In PDB GlyTouCan (G42666HT)
4	J (A)	{2-[1-(8-methoxyquinazolin-4-yl)piperidin-4-yl]ethyl}phosphonic acid	non-polymer		351.3	1	Chemie (A1BYU)
5	K, L (A)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
6	M (A)	CALCIUM ION	non-polymer		40.1	1	Chemie (CA)
7	N (A)	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	1	Chemie (NAG)
8	O, P (A)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
9	Q (A)	water	water		18.0	52	Chemie (HOH)

Sequence modifications

A: 52 - 871 (UniProt: O14638)

PDB	External Database	Details
Lys 244	Gln 244	engineered mutation
Asp 275	Glu 275	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	94210.9
Branched	Number of molecules	8
	Total formula weight	4530.2
Non-Polymers*	Number of molecules	7
	Total formula weight	814.3
All*	Total formula weight	99555.4

*Water molecules are not included.