8DNK

Crystal structure of human KRAS G12C covalently bound with Taiho WO2020/085493A1 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 (A)	Isoform 2B of GTPase KRas	polymer	184	21133.9	1	UniProt (P01116-2) Pfam (PF00071) UniProt (by SIFTS) (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)
3	C (A)	GUANOSINE-5'-DIPHOSPHATE	non-polymer		443.2	1	Chemie (GDP)
4	D (A)	2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide	non-polymer		506.4	1	Chemie (U50)
5	E (A)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
6	F (A)	water	water		18.0	42	Chemie (HOH)

Sequence modifications

A: 1 - 169 (UniProt: P01116-2)

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
Ser 51	Cys 51	engineered mutation
Leu 80	Cys 80	engineered mutation
Ser 118	Cys 118	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	21133.9
Non-Polymers*	Number of molecules	4
	Total formula weight	1070.0
All*	Total formula weight	22203.9

*Water molecules are not included.