9BG7

Tri-complex of Compound-6, 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, C (A, B)	Isoform 2B of GTPase KRas	polymer	170	19378.8	2	UniProt (P01116) Pfam (PF00071)	Homo sapiens (human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
2	B, D (D, C)	Peptidyl-prolyl cis-trans isomerase A	polymer	166	18123.6	2	UniProt (P62937) Pfam (PF00160)	Homo sapiens (human)	PPIase A,Cyclophilin A,Cyclosporin A-binding protein,Rotamase A
3	E, H (A, B)	PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER	non-polymer		522.2	2	Chemie (GNP)
4	F, I (A, B)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
5	G, J (D, C)	N-[(2R)-1-{[(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]amino}-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide (non-preferred name)	non-polymer		857.1	2	Chemie (A1AOI)
6	K, L, M, N (A, D, B, C)	water	water		18.0	837	Chemie (HOH)

Sequence modifications

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

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

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	75004.8
Non-Polymers*	Number of molecules	6
	Total formula weight	2807.1
All*	Total formula weight	77811.9

*Water molecules are not included.