9R0H

Human CD73 (ecto 5'-nucleotidase) in complex with compound 6 (ORIC-533)

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	533	59318.5	2	UniProt (P21589) Pfam (PF00149) Pfam (PF02872)	Homo sapiens (human)	5'-NT,5'-deoxynucleotidase,Ecto-5'-nucleotidase,IMP-specific 5'-nucleotidase,Thymidylate 5'-phosphatase
2	C, D (C, D)	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	2	In PDB GlyTouCan (G42666HT)
3	E, F, J, K (A, B)	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
4	G, L (A, B)	CALCIUM ION	non-polymer		40.1	2	Chemie (CA)
5	H, M (A, B)	[(2~{S})-2-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]-1-oxidanyl-3-(1~{H}-1,2,3,4-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid	non-polymer		605.9	2	Chemie (A1JCH)
6	I, N (A, B)	PHOSPHATE ION	non-polymer		95.0	2	Chemie (PO4)
7	O, P (A, B)	water	water		18.0	446	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Leu 23	-	expression tag
Ala 24	-	expression tag
Ser 25	-	expression tag
Met 26	-	expression tag
Asp 53	Asn 53	engineered mutation
Asp 333	Asn 333	engineered mutation
Asp 403	Asn 403	engineered mutation
His 550	-	expression tag
His 551	-	expression tag
His 552	-	expression tag
His 553	-	expression tag
His 554	-	expression tag
His 555	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	118637.0
Branched	Number of molecules	2
	Total formula weight	848.8
Non-Polymers*	Number of molecules	10
	Total formula weight	1743.6
All*	Total formula weight	121229.4

*Water molecules are not included.