9KPN

Crystal structure of KRAS-G12C in complex with Compound 20 (JAB-20)

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	184	21216.9	2	UniProt (P01116) Pfam (PF00071)	Homo sapiens (human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
2	C, G (A, B)	GUANOSINE-5'-DIPHOSPHATE	non-polymer		443.2	2	Chemie (GDP)
3	D, H (A, B)	7-[2-azanyl-3,4,5,6-tetrakis(fluoranyl)phenyl]-6-chloranyl-1-(4-methyl-2-propan-2-yl-pyridin-3-yl)-2-oxidanylidene-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile	non-polymer		640.0	2	Chemie (A1L6B)
4	E (A)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
5	F (A)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
6	I, J (A, B)	water	water		18.0	404	Chemie (HOH)

Sequence modifications

A, B: 1 - 169 (UniProt: P01116)

PDB	External Database	Details
Met -14	-	initiating methionine
Gly -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
Glu -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Ser 0	-	expression tag
Cys 12	Gly 12	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	42433.8
Non-Polymers*	Number of molecules	6
	Total formula weight	2226.2
All*	Total formula weight	44660.0

*Water molecules are not included.