6XUE

Human Ecto-5'-nucleotidase (CD73) in complex with A2396 (compound 74 in publication) in the closed form in crystal form IV

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	5'-nucleotidase	polymer	538	59444.5	2	UniProt (P21589) Pfam (PF00149) Pfam (PF02872)	Homo sapiens (Human)	5'-NT,Ecto-5'-nucleotidase
2	C, D, H, I (A, B)	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
3	E, J (A, B)	CALCIUM ION	non-polymer		40.1	2	Chemie (CA)
4	F, K (A, B)	PHOSPHATE ION	non-polymer		95.0	2	Chemie (PO4)
5	G, L (A, B)	4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile	non-polymer		450.9	2	Chemie (O1H)
6	M, N (A, B)	water	water		18.0	683	Chemie (HOH)

Sequence modifications

A, B: 27 - 549 (UniProt: P21589)

PDB	External Database	Details
Asp 53	Asn 53	conflict
Asp 311	Asn 311	conflict
Asp 333	Asn 333	conflict
Asp 403	Asn 403	conflict
Gly 550	-	expression tag
Gly 551	-	expression tag
Gly 552	-	expression tag
Gly 553	-	expression tag
Ala 554	-	expression tag
Gly 555	-	expression tag
Gly 556	-	expression tag
Gly 557	-	expression tag
Gly 558	-	expression tag
His 559	-	expression tag
His 560	-	expression tag
His 561	-	expression tag
His 562	-	expression tag
His 563	-	expression tag
His 564	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	118889.0
Non-Polymers*	Number of molecules	10
	Total formula weight	1433.5
All*	Total formula weight	120322.5

*Water molecules are not included.