3ZX3

Crystal Structure and Domain Rotation of NTPDase1 CD39

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	ECTONUCLEOSIDE TRIPHOSPHATE DIPHOSPHOHYDROLASE 1	polymer	452	50577.0	4	UniProt (P97687) Pfam (PF01150)	RATTUS NORVEGICUS (NORWAY RAT)	NTPDASE 1, ECTO-ATP DIPHOSPHOHYDROLASE 1, ECTO-ATPDASE 1, ECTO-ATPASE 1, ECTO-APYRASE, LYMPHOID CELL ACTIVATION ANTIGEN, CD39
2	E, EA, F, FA, G... (A, D, B, C)	CHLORIDE ION	non-polymer		35.5	27	Chemie (CL)
3	AA, BA, K, NA, OA... (C, A, D, B)	ACETIC ACID	non-polymer		60.1	7	Chemie (ACY)
4	CA, DA, PA, QA, T (C, D, B)	SODIUM ION	non-polymer		23.0	5	Chemie (NA)
5	RA, SA, TA, UA (A, B, C, D)	water	water		18.0	816	Chemie (HOH)

Sequence modifications

A, B, C, D: 38 - 189 (UniProt: P97687)

PDB	External Database	Details
Met 15	-	expression tag
Ala 16	-	expression tag
His 17	-	expression tag
His 18	-	expression tag
His 19	-	expression tag
His 20	-	expression tag
His 21	-	expression tag
His 22	-	expression tag
Val 23	-	expression tag
Gly 24	-	expression tag
Thr 25	-	expression tag
Gly 26	-	expression tag
Ser 27	-	expression tag
Asn 28	-	expression tag
Asp 29	-	expression tag
Asp 30	-	expression tag
Asp 31	-	expression tag
Asp 32	-	expression tag
Lys 33	-	expression tag
Ser 34	-	expression tag
Pro 35	-	expression tag
Asp 36	-	expression tag
Pro 37	-	expression tag
Gln 80	Leu 80	SEE REMARK 999

A, B, C, D: 207 - 477 (UniProt: P97687)

PDB	External Database	Details
Lys 190	-	linker
Thr 191	-	linker
Pro 192	-	linker
Gly 204	-	linker
Gly 205	-	linker
Ser 206	-	linker
Ile 220	Val 220	SEE REMARK 999
Ser 227	Gln 227	SEE REMARK 999
Ile 331	Phe 331	conflict

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	202307.8
Non-Polymers*	Number of molecules	39
	Total formula weight	1492.5
All*	Total formula weight	203800.4

*Water molecules are not included.