6TTI

PKM2 in complex with Compound 6

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)	Pyruvate kinase PKM	polymer	548	59831.8	4	UniProt (P14618) Pfam (PF00224) Pfam (PF02887)	Homo sapiens (Human)	Cytosolic thyroid hormone-binding protein,CTHBP,Opa-interacting protein 3,OIP-3,Pyruvate kinase 2/3,Pyruvate kinase muscle isozyme,Thyroid hormone-binding protein 1,THBP1,Tumor M2-PK,p58
2	E, H, K, N (A, B, C, D)	~{N}-[3-(trifluoromethyl)-1,2-oxazol-5-yl]ethanamide	non-polymer		194.1	4	Chemie (NXE)
3	F, I, L, O (A, B, C, D)	1,6-di-O-phosphono-beta-D-fructofuranose	non-polymer		340.1	4	Chemie (FBP)
4	G, J, M, P (A, B, C, D)	DIMETHYL SULFOXIDE	non-polymer		78.1	4	Chemie (DMS)
5	Q, R, S, T (A, B, C, D)	water	water		18.0	220	Chemie (HOH)

Sequence modifications

A, B, C, D: 2 - 531 (UniProt: P14618)

PDB	External Database	Details
Met -16	-	initiating methionine
Gly -15	-	expression tag
Ser -14	-	expression tag
Ser -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
His -7	-	expression tag
Ser -6	-	expression tag
Ser -5	-	expression tag
Gly -4	-	expression tag
Leu -3	-	expression tag
Val -2	-	expression tag
Pro -1	-	expression tag
Arg 0	-	expression tag
Gly 1	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	239327.3
Non-Polymers*	Number of molecules	12
	Total formula weight	2449.4
All*	Total formula weight	241776.7

*Water molecules are not included.