4JPG

2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as Novel PKM2 Activators

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 isozymes M1/M2	polymer	556	60953.1	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, F, H, I (A, B, C, D)	1,6-di-O-phosphono-beta-D-fructofuranose	non-polymer		340.1	4	Chemie (FBP) PubChem (10267)
3	G, J (B, D)	2-(1H-benzimidazol-1-ylmethyl)-4H-pyrido[1,2-a]pyrimidin-4-one	non-polymer		276.3	2	Chemie (1OX) PubChem (73350476)
4	K, L, M, N (A, B, C, D)	water	water		18.0	694	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 531 (UniProt: P14618)

PDB	External Database	Details
Gly -24	-	expression tag
Ser -23	-	expression tag
Met -22	-	expression tag
Lys -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
Asp -14	-	expression tag
Tyr -13	-	expression tag
Gly -12	-	expression tag
Ile -11	-	expression tag
Leu -10	-	expression tag
Thr -9	-	expression tag
Thr -8	-	expression tag
Glu -7	-	expression tag
Asn -6	-	expression tag
Leu -5	-	expression tag
Tyr -4	-	expression tag
Phe -3	-	expression tag
Gln -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	243812.3
Non-Polymers*	Number of molecules	6
	Total formula weight	1913.0
All*	Total formula weight	245725.4

*Water molecules are not included.