9SME

Crystal structure of CD73 in complex with JMS04-14, a pyrimidine-based nucleoside bisphosphonate inhibitor, in the closed state and in crystal form III

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 (A, B)	5'-nucleotidase	polymer	538	59444.5	2	UniProt (P21589)	Homo sapiens (human)	5'-NT,Ecto-5'-nucleotidase
2	C, E (A, B)	ZINC ION	non-polymer		65.4	2	Chemie (ZN) PubChem (32051)
3	D, F (A, B)	[[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-3-methyl-2-oxidanylidene-4-phenylmethoxyimino-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid	non-polymer		521.4	2	Chemie (A1JOZ)
4	G, H (A, B)	water	water		18.0	144	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	4
	Total formula weight	1173.5
All*	Total formula weight	120062.5

*Water molecules are not included.