12KZ

Crystal structure of human KRAS G12C covalently bound to thiazol-2-yl piperidine compound 3

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Isoform 2B of GTPase KRas	polymer	184	21123.9	1	UniProt (P01116)	Homo sapiens (human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
2	B (A)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG) PubChem (888)
3	C (A)	GUANOSINE-5'-DIPHOSPHATE	non-polymer		443.2	1	Chemie (GDP)
4	D (A)	1-[4-(1-{6-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl}azetidin-3-yl)piperazin-1-yl]propan-1-one	non-polymer		509.6	1	Chemie (A1DI3)
5	E (A)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
6	F (A)	water	water		18.0	155	Chemie (HOH)

Sequence modifications

A: 1 - 169 (UniProt: P01116)

PDB	External Database	Details
Met -14	-	initiating methionine
Lys -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
His -6	-	expression tag
Leu -5	-	expression tag
Val -4	-	expression tag
Pro -3	-	expression tag
Arg -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag
Cys 12	Gly 12	variant
Ala 118	Cys 118	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	21123.9
Non-Polymers*	Number of molecules	4
	Total formula weight	1039.2
All*	Total formula weight	22163.1

*Water molecules are not included.