8DNI

Crystal structure of human KRAS G12C covalently bound with Araxes WO2020/028706A1 compound I-1

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	GTPase KRas	polymer	183	21038.6	1	UniProt (P01116) Pfam (PF00071)	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)	(4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile	non-polymer		470.6	1	Chemie (U4L)
5	E (A)	water	water		18.0	151	Chemie (HOH)

Sequence modifications

A: 1 - 169 (UniProt: P01116)

PDB	External Database	Details
Met -13	-	expression tag
Lys -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
His -5	-	expression tag
Asp -4	-	expression tag
Glu -3	-	expression tag
Val -2	-	expression tag
Asp -1	-	expression tag
Gly 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	21038.6
Non-Polymers*	Number of molecules	3
	Total formula weight	938.1
All*	Total formula weight	21976.7

*Water molecules are not included.