9BFZ

Tri-complex of Compound-5, KRAS G12C, 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 (B, A)	GTPase KRas	polymer	170	19382.8	2	UniProt (P01116) Pfam (PF00071)	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	18107.5	2	UniProt (P62937) Pfam (PF00160)	Homo sapiens (human)	PPIase A,Cyclophilin A,Cyclosporin A-binding protein,Rotamase A
3	E, H (B, A)	PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER	non-polymer		522.2	2	Chemie (GNP)
4	F, I (B, A)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
5	G, J (B, A)	(3R)-N-[(2S)-1-{[(1M,8R,10S,14S,21M)-22-ethyl-4-hydroxy-21-[2-(2-methoxyethyl)phenyl]-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-1-propanoylpyrrolidine-3-carboxamide (non-preferred name)	non-polymer		905.1	2	Chemie (A1AOK)
6	K, L, M, N (B, A, C, D)	water	water		18.0	1032	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Ser 0	-	expression tag
Cys 12	Gly 12	engineered mutation
Ser 51	Cys 51	conflict
Leu 80	Cys 80	conflict
Ser 118	Cys 118	conflict

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

PDB	External Database	Details
Ser 0	-	expression tag
Ser 52	Cys 52	conflict

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	74980.7
Non-Polymers*	Number of molecules	6
	Total formula weight	2903.3
All*	Total formula weight	77883.9

*Water molecules are not included.