6EHH

Crystal structure of mouse MTH1 mutant L116M with inhibitor TH588

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)	7,8-dihydro-8-oxoguanine triphosphatase	polymer	176	20119.7	4	UniProt (P53368) Pfam (PF00293)	Mus musculus (House Mouse)	2-hydroxy-dATP diphosphatase,8-oxo-dGTPase,Nucleoside diphosphate-linked moiety X motif 1,Nudix motif 1
2	E, IA, N, W (A, D, B, C)	N~4~-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine	non-polymer		295.2	4	Chemie (2GE)
3	AA, BA, F, G, H... (C, A, D, B)	NITRATE ION	non-polymer		62.0	19	Chemie (NO3)
4	CA, DA, EA, L, U (C, A, B)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	5	Chemie (PEG)
5	FA, GA, M, V (C, A, B)	GLYCEROL	non-polymer		92.1	4	Chemie (GOL)
6	JA, O, X, Y (D, B, C)	COPPER (II) ION	non-polymer		63.5	4	Chemie (CU)
7	HA (C)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
8	PA, QA, RA, SA (A, B, C, D)	water	water		18.0	261	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 156 (UniProt: P53368)

PDB	External Database	Details
Met -19	-	initiating methionine
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag
Met 116	Leu 116	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	80478.8
Non-Polymers*	Number of molecules	37
	Total formula weight	3536.2
All*	Total formula weight	84015.0

*Water molecules are not included.