9BG1

Tri-complex of Compound-3, KRAS G12V, 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	GTPase KRas	polymer	170	19400.9	2	UniProt (P01116) Pfam (PF00071) In PDB	Homo sapiens (human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
2	D, C	Peptidyl-prolyl cis-trans isomerase A	polymer	166	18123.6	2	UniProt (P62937) Pfam (PF00160) In PDB	Homo sapiens (human)	PPIase A,Cyclophilin A,Cyclosporin A-binding protein,Rotamase A
3	A, B	PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER	non-polymer		522.2	2	Chemie (GNP)
4	A, B	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
5	D, C	(2R)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name)	non-polymer		786.0	2	Chemie (A1AOH)
6		water	water		18.0	947	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Ser 0	-	expression tag
Val 12	Gly 12	engineered mutation

D, C: 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	75049.0
Non-Polymers*	Number of molecules	6
	Total formula weight	2665.0
All*	Total formula weight	77714.0

*Water molecules are not included.