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) 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)
3	D, H (A, B)	Glecirasib bound form	non-polymer		640.0	2	Chemie (A1L6B) PubChem (157827766)
4	E (A)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG) PubChem (888)
5	F (A)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL) PubChem (312)
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.