6P8X

Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor.

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)	GTPase KRas	polymer	183	21038.6	4	UniProt (P01116) Pfam (PF00071)	Homo sapiens (Human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
2	E, F, G, J, K... (A, B, C, D)	CALCIUM ION	non-polymer		40.1	10	Chemie (CA) PubChem (271)
3	H, M, Q, U (A, B, C, D)	GUANOSINE-5'-DIPHOSPHATE	non-polymer		443.2	4	Chemie (GDP) PubChem (136073927) PubChem (135398619) PubChem (135402030) PubChem (135431654) PubChem (135566337) PubChem (135760556) PubChem (136026707) PubChem (136053418) PubChem (136663964) PubChem (136664748) PubChem (136759848) PubChem (136759849) PubChem (136759850) PubChem (136836636) PubChem (136847074) PubChem (172898537)
4	I, N, R, V (A, B, C, D)	2-[4-bromo-2-(3-phenyl-2,5-dihydro-1H-pyrrole-1-carbonyl)phenoxy]-N-(1-propanoylazetidin-3-yl)acetamide	non-polymer		512.4	4	Chemie (O5V) PubChem (145946103)
5	W, X, Y, Z (A, B, C, D)	water	water		18.0	193	Chemie (HOH)

Sequence modifications

A, B, C, D: 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	4
	Total formula weight	84154.5
Non-Polymers*	Number of molecules	18
	Total formula weight	4223.2
All*	Total formula weight	88377.6

*Water molecules are not included.