36JO

Tri-complex of Compound 3, KRas Q61H, 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	19368.9	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, 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)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL) PubChem (312)
6	H, L (D, C)	(1M,9S,13S,16S,19S,21R,25S,32M)-10-acetyl-33-ethyl-32-{2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl}-15,29,29-trimethyl-16-(propan-2-yl)-7,27-dioxa-10,15,18,21,33,39-hexaazaheptacyclo[29.5.2.1~2,6~.1~4,19~.1~21,25~.0~9,13~.0~34,38~]hentetraconta-1(36),2(41),3,5,31,34,37-heptaene-14,17,20,26-tetrone (non-preferred name)	non-polymer		1002.3	2	Chemie (A1DJO)
7	M, N, O, P (A, D, B, C)	water	water		18.0	730	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Ser 0	-	expression tag
His 61	Gln 61	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	74984.9
Non-Polymers*	Number of molecules	8
	Total formula weight	3168.4
All*	Total formula weight	78153.3

*Water molecules are not included.