36KP

Tri-complex of Compound 15 N-acyl adduct, KRAS G12D, 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	19416.9	2	UniProt (P01116)	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)	Homo sapiens (human)	PPIase A,Cyclophilin A,Cyclosporin A-binding protein,Rotamase A
3	E, O (A, B)	PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER	non-polymer		522.2	2	Chemie (GNP)
4	F, P (A, B)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG) PubChem (888)
5	G, H, K, L, M... (A, D, B, C)	1,2-ETHANEDIOL	non-polymer		62.1	10	Chemie (EDO)
6	I, S (A, B)	(2S)-2-{(5S)-7-[(2R,3S)-2-amino-3-cyclopropyl-3-hydroxypropanoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-cyclopentyl-N-[(1M,8S,10R,14S,21M)-22-ethyl-4-hydroxy-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]acetamide (non-preferred name)	non-polymer		1015.2	2	Chemie (A1DKD)
7	J, T (A, B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL) PubChem (312)
8	W, X, Y, Z (A, D, B, C)	water	water		18.0	795	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Ser 0	-	expression tag
Asp 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	75080.9
Non-Polymers*	Number of molecules	18
	Total formula weight	3815.1
All*	Total formula weight	78896.0

*Water molecules are not included.