8AFD

CRYSTAL STRUCTURE OF BIT-BLOCKED KRAS-G12V-S39C IN COMPLEX WITH COMPOUND 20a

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, D (A, B, C, D)	GTPase KRas	polymer	170	19370.9	4	UniProt (P01116) Pfam (PF00071)	Homo sapiens (human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
2	E, I, M, P (A, B, C, D)	GUANOSINE-5'-DIPHOSPHATE	non-polymer		443.2	4	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	F, K, O, R (A, B, C, D)	1H-benzimidazol-2-ylmethanethiol	non-polymer		164.2	4	Chemie (2XO)
4	G, J, N, Q (A, B, C, D)	MAGNESIUM ION	non-polymer		24.3	4	Chemie (MG) PubChem (888)
5	H, L (A, B)	(4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile	non-polymer		351.4	2	Chemie (LXU) PubChem (165416411)
6	S, T, U, V (A, B, C, D)	water	water		18.0	394	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 164 (UniProt: P01116)

PDB	External Database	Details
Gly 0	-	expression tag
Val 12	Gly 12	engineered mutation
Cys 39	Ser 39	engineered mutation
Ser 118	Cys 118	engineered mutation
Gly 151	Arg 151	engineered mutation
Asp 153	Glu 153	engineered mutation
Lys 165	-	expression tag
His 166	-	expression tag
Lys 167	-	expression tag
Glu 168	-	expression tag
Lys 169	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	77483.6
Non-Polymers*	Number of molecules	14
	Total formula weight	3229.8
All*	Total formula weight	80713.4

*Water molecules are not included.