9TBM

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, B, C (A, B, C)	Isoform 2B of GTPase KRas	polymer	189	21501.2	3	UniProt (P01116) Pfam (PF00071)	Homo sapiens (human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
2	D, F, J (A, B, C)	MAGNESIUM ION	non-polymer		24.3	3	Chemie (MG) PubChem (888)
3	E, G, I (A, B, C)	GUANOSINE-5'-DIPHOSPHATE	non-polymer		443.2	3	Chemie (GDP)
4	H (B)	4-[4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-bis(fluoranyl)quinazolin-7-yl]naphthalen-2-ol	non-polymer		545.6	1	Chemie (A1JU5)
5	K, L, M (A, B, C)	water	water		18.0	318	Chemie (HOH)

Sequence modifications

A, B, C: 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	3
	Total formula weight	64503.5
Non-Polymers*	Number of molecules	7
	Total formula weight	1948.1
All*	Total formula weight	66451.6

*Water molecules are not included.