9HJG

Crystal structure of human CD73 (ecto-5'-nucleotidase) in complex with an N6-disubstituted acyclic ADP analog (compound 26 in publication) in the closed state

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, B, C, D (A, B, C, D)	5'-nucleotidase	polymer	547	60405.4	4	UniProt (P21589) Pfam (PF00149) Pfam (PF02872)	Homo sapiens (human)	5'-NT,5'-deoxynucleotidase,Ecto-5'-nucleotidase,IMP-specific 5'-nucleotidase,Thymidylate 5'-phosphatase
2	E, F, I, J, L... (A, B, C, D)	ZINC ION	non-polymer		65.4	8	Chemie (ZN)
3	G, K, N, S (A, B, C, D)	[5-[2-chloranyl-6-[methyl-(phenylmethyl)amino]purin-9-yl]pentoxy-oxidanyl-phosphoryl]methylphosphonic acid	non-polymer		517.8	4	Chemie (A1IVH)
4	H, P (A, C)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
5	O (C)	CALCIUM ION	non-polymer		40.1	1	Chemie (CA)

Sequence modifications

A, B, C, D: 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
Gly 559	-	expression tag
Thr 560	-	expression tag
Asp 561	-	expression tag
Asp 562	-	expression tag
Asp 563	-	expression tag
Asp 564	-	expression tag
Lys 565	-	expression tag
Trp 566	-	expression tag
Ser 567	-	expression tag
His 568	-	expression tag
Pro 569	-	expression tag
Gln 570	-	expression tag
Phe 571	-	expression tag
Glu 572	-	expression tag
Lys 573	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	241621.7
Non-Polymers*	Number of molecules	15
	Total formula weight	2705.6
All*	Total formula weight	244327.3

*Water molecules are not included.