6Z9B

Human Ecto-5'-nucleotidase (CD73) in complex with AOPCP derivative A830 (compound 16 in publication) in the closed form (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	5'-nucleotidase	polymer	532	59260.4	1	UniProt (P21589) Pfam (PF00149) Pfam (PF02872) In PDB	Homo sapiens (Human)	5'-NT,Ecto-5'-nucleotidase
2	A	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
3	A	CALCIUM ION	non-polymer		40.1	1	Chemie (CA)
4	A	[[(2~{R},3~{R},4~{S},5~{R})-5-[2-chloranyl-6-[(phenylmethyl)amino]purin-9-yl]-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid	non-polymer		551.8	1	Chemie (QCQ)
5		water	water		18.0	285	Chemie (HOH)

Sequence modifications

A: 27 - 549 (UniProt: P21589)

PDB	External Database	Details
Met 26	-	initiating methionine
Asp 53	Asn 53	engineered mutation
Asp 311	Asn 311	engineered mutation
Asp 333	Asn 333	engineered mutation
Ala 376	Thr 376	engineered mutation
Asp 403	Asn 403	engineered mutation
Leu 550	-	expression tag
Glu 551	-	expression tag
His 552	-	expression tag
His 553	-	expression tag
His 554	-	expression tag
His 555	-	expression tag
His 556	-	expression tag
His 557	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	59260.4
Non-Polymers*	Number of molecules	4
	Total formula weight	722.7
All*	Total formula weight	59983.1

*Water molecules are not included.