8TBT

Structure of human erythrocyte pyruvate kinase in complex with an allosteric activator Compound 2

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	Pyruvate kinase PKLR	polymer	544	58665.2	4	UniProt (P30613) Pfam (PF00224) Pfam (PF02887) In PDB	Homo sapiens (human)	Pyruvate kinase 1,Pyruvate kinase isozymes L/R,R-type/L-type pyruvate kinase,Red cell/liver pyruvate kinase
2	A, B, C, D	1,6-di-O-phosphono-beta-D-fructofuranose	non-polymer		340.1	4	Chemie (FBP)
3	A, B, C, D	PYRUVIC ACID	non-polymer		88.1	4	Chemie (PYR)
4	A, B, C, D	MANGANESE (II) ION	non-polymer		54.9	4	Chemie (MN)
5	A, B, C, D	POTASSIUM ION	non-polymer		39.1	4	Chemie (K)
6	B, D	{6-[(3-methoxyphenyl)methyl]-4-methyl-5-oxo-5,6-dihydro-4H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-2-yl}(methyl)sulfaniumolate	non-polymer		387.5	2	Chemie (I07)
7		water	water		18.0	361	Chemie (HOH)

Sequence modifications

A, B, C, D: 50 - 574 (UniProt: P30613)

PDB	External Database	Details
Met 31	-	initiating methionine
Gly 32	-	expression tag
Ser 33	-	expression tag
Ser 34	-	expression tag
His 35	-	expression tag
His 36	-	expression tag
His 37	-	expression tag
His 38	-	expression tag
His 39	-	expression tag
His 40	-	expression tag
Ser 41	-	expression tag
Ser 42	-	expression tag
Gly 43	-	expression tag
Leu 44	-	expression tag
Val 45	-	expression tag
Pro 46	-	expression tag
Arg 47	-	expression tag
Gly 48	-	expression tag
Ser 49	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	234660.7
Non-Polymers*	Number of molecules	18
	Total formula weight	2863.8
All*	Total formula weight	237524.5

*Water molecules are not included.