36OJ

Tri-complex of Compound 2, KRAS G13C, and CypA

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 (A, B)	Isoform 2B of GTPase KRas	polymer	170	19404.9	2	UniProt (P01116)	Homo sapiens (human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
2	C, D (C, D)	Peptidyl-prolyl cis-trans isomerase A	polymer	166	18123.6	2	UniProt (P62937)	Homo sapiens (human)	PPIase A,Cyclophilin A,Cyclosporin A-binding protein,Rotamase A
3	E, I (A, B)	PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER	non-polymer		522.2	2	Chemie (GNP)
4	F, J (A, B)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG) PubChem (888)
5	G, K (A, B)	N-[(2S)-1-{[(1P,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-2-propanoyl-2,8-diazaspiro[4.5]decane-8-carboxamide (non-preferred name)	non-polymer		959.2	2	Chemie (A1DKX)
6	H, L (A, B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL) PubChem (312)
7	M, N (C, D)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	2	Chemie (PEG) PubChem (8117)
8	O, P, Q, R (A, B, C, D)	water	water		18.0	381	Chemie (HOH)

Sequence modifications

A, B: 1 - 169 (UniProt: P01116)

PDB	External Database	Details
Ser 0	-	expression tag
Cys 13	Gly 13	engineered mutation

C, D: 1 - 165 (UniProt: P62937)

PDB	External Database	Details
Ser 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	75057.0
Non-Polymers*	Number of molecules	10
	Total formula weight	3294.6
All*	Total formula weight	78351.6

*Water molecules are not included.