9AY7

Crystal structure of CRAF/MEK1 complex with NST-628 and inactive RAF

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 (A)	RAF proto-oncogene serine/threonine-protein kinase	polymer	280	31975.8	1	UniProt (P04049) Pfam (PF00069)	Homo sapiens (human)	Proto-oncogene c-RAF,cRaf,Raf-1
2	B (B)	Dual specificity mitogen-activated protein kinase kinase 1	polymer	394	43519.0	1	UniProt (Q02750) Pfam (PF00069)	Homo sapiens (human)	MAP kinase kinase 1,MAPKK 1,MKK1,ERK activator kinase 1,MAPK/ERK kinase 1,MEK 1
3	C, J (A, B)	PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER	non-polymer		506.2	2	Chemie (ANP)
4	D, K (A, B)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
5	E (A)	NICKEL (II) ION	non-polymer		58.7	1	Chemie (NI)
6	F, G, L, M, N (A, B)	ACETATE ION	non-polymer		59.0	5	Chemie (ACT)
7	H (A)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
8	I (B)	N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide	non-polymer		488.5	1	Chemie (A1AHE)
9	O, P (A, B)	water	water		18.0	174	Chemie (HOH)

Sequence modifications

A: 337 - 615 (UniProt: P04049)

PDB	External Database	Details
Gly 336	-	expression tag
Asp 340	Tyr 340	engineered mutation
Asp 341	Tyr 341	engineered mutation

B: 1 - 393 (UniProt: Q02750)

PDB	External Database	Details
Gly 0	-	expression tag
Ala 218	Ser 218	engineered mutation
Ala 222	Ser 222	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	75494.8
Non-Polymers*	Number of molecules	12
	Total formula weight	1965.4
All*	Total formula weight	77460.2

*Water molecules are not included.