7QGA

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

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	547	60363.3	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)
5	F, G (A)	TETRAETHYLENE GLYCOL	non-polymer		194.2	2	Chemie (PG4)
6	H (A)	water	water		18.0	695	Chemie (HOH)

Sequence modifications

A: 27 - 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
Ser 478	Lys 478	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	1
	Total formula weight	60363.3
Non-Polymers*	Number of molecules	6
	Total formula weight	1115.1
All*	Total formula weight	61478.5

*Water molecules are not included.