9TC2

From KRASG12D to pan-KRAS inhibitors

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	189	21517.2	1	UniProt (P01116) Pfam (PF00071)	Homo sapiens (human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
2	B (A)	GUANOSINE-5'-DIPHOSPHATE	non-polymer		443.2	1	Chemie (GDP)
3	C (A)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG) PubChem (888)
4	D (A)	CALCIUM ION	non-polymer		40.1	1	Chemie (CA) PubChem (271)
5	E (A)	ACETATE ION	non-polymer		59.0	1	Chemie (ACT) PubChem (175)
6	F (A)	(6~{R})-1-[7-(8-chloranyl-3-oxidanyl-naphthalen-1-yl)-6,8-bis(fluoranyl)-2-[[(2~{R},8~{S})-2-fluoranyl-2,3,4,5,6,7-hexahydro-1~{H}-pyrrolizin-4-ium-8-yl]methoxy]quinazolin-4-yl]-6-methyl-1,4-diazepan-4-ium-6-ol	non-polymer		628.1	1	Chemie (A1JU3)
7	G (A)	water	water		18.0	313	Chemie (HOH)

Sequence modifications

A: 1 - 169 (UniProt: P01116)

PDB	External Database	Details
Met -19	-	initiating methionine
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag
Asp 12	Gly 12	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	21517.2
Non-Polymers*	Number of molecules	5
	Total formula weight	1194.7
All*	Total formula weight	22711.9

*Water molecules are not included.