7QGM

Human CD73 (ecto 5'-nucleotidase) in complex with MRS4598 (a 3-methyl-CMPCP derivative, compound 16 in paper) in the closed state (crystal form III)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	5'-nucleotidase	polymer	567	62277.9	1	UniProt (P21589) Pfam (PF00149) Pfam (PF02872)	Homo sapiens (human)	5'-NT,Ecto-5'-nucleotidase
2	B, C (A)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
3	D (A)	CALCIUM ION	non-polymer		40.1	1	Chemie (CA)
4	E (A)	[[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-chlorophenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid	non-polymer		555.8	1	Chemie (BOI)

Sequence modifications

A: 1 - 549 (UniProt: P21589)

PDB	External Database	Details
Asp 53	Asn 53	engineered mutation
Asp 311	Asn 311	engineered mutation
Asp 333	Asn 333	engineered mutation
Asp 403	Asn 403	engineered mutation
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
Lys 561	-	expression tag
His 562	-	expression tag
His 563	-	expression tag
His 564	-	expression tag
His 565	-	expression tag
His 566	-	expression tag
His 567	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	62277.9
Non-Polymers*	Number of molecules	4
	Total formula weight	726.7
All*	Total formula weight	63004.6

*Water molecules are not included.