9E9I

Crystal Structure of human KRAS G12C covalently bound to nopinone-derived naphthol compound 21

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 (A)	Isoform 2B of GTPase KRas	polymer	184	21123.9	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)	1-{6-[(4P,6R,8R)-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydro-6,8-methanoquinolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl}propan-1-one	non-polymer		499.6	1	Chemie (A1BH5)
5	E, F, G (A)	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
6	H (A)	water	water		18.0	182	Chemie (HOH)

Sequence modifications

A: 1 - 169 (UniProt: P01116)

PDB	External Database	Details
Met -14	-	initiating methionine
Lys -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
His -6	-	expression tag
Leu -5	-	expression tag
Val -4	-	expression tag
Pro -3	-	expression tag
Arg -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag
Cys 12	Gly 12	variant
Ala 118	Cys 118	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	21123.9
Non-Polymers*	Number of molecules	6
	Total formula weight	1153.3
All*	Total formula weight	22277.2

*Water molecules are not included.