9TC5

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	21501.2	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) PubChem (888)
3	C (A)	GUANOSINE-5'-DIPHOSPHATE	non-polymer		443.2	1	Chemie (GDP)
4	D (A)	(1~{S},5~{S},6~{R})-3-[7-(8-ethynyl-3-oxidanyl-naphthalen-1-yl)-6,8-bis(fluoranyl)-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-dimethyl-3,8-diazabicyclo[3.2.1]octan-6-ol	non-polymer		643.7	1	Chemie (A1JU9)
5	E (A)	water	water		18.0	266	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	21501.2
Non-Polymers*	Number of molecules	3
	Total formula weight	1111.2
All*	Total formula weight	22612.4

*Water molecules are not included.