9PZY

Structure of KRAS G12C bound to Divarasib (GDC6036)

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, B (A, B)	Isoform 2B of GTPase KRas	polymer	187	21401.0	2	UniProt (P01116) Pfam (PF00071)	Homo sapiens (human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
2	C, M (A, B)	GUANOSINE-5'-DIPHOSPHATE	non-polymer		443.2	2	Chemie (GDP)
3	D, N (A, B)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
4	E, F, G, O (A, B)	DIMETHYL SULFOXIDE	non-polymer		78.1	4	Chemie (DMS)
5	H, I, J, K, P... (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	9	Chemie (EDO)
6	L, V (A, B)	1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}propan-1-one	non-polymer		624.1	2	Chemie (A1AWR)
7	U (B)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG)
8	W, X (A, B)	water	water		18.0	177	Chemie (HOH)

Sequence modifications

A, B: 2 - 169 (UniProt: P01116)

PDB	External Database	Details
Met -14	-	initiating methionine
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
Gly -7	-	expression tag
Glu -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Gly 0	-	expression tag
Ser 1	-	expression tag
Cys 12	Gly 12	variant
Gly 170	-	expression tag
Asn 171	-	expression tag
Ser 172	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	42802.0
Non-Polymers*	Number of molecules	20
	Total formula weight	3160.4
All*	Total formula weight	45962.4

*Water molecules are not included.