9AYA

Crystal structure of CRAF/MEK complex with NST-628 and active RAF dimer

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, C)	RAF proto-oncogene serine/threonine-protein kinase	polymer	280	31975.8	2	UniProt (P04049) Pfam (PF00069)	Homo sapiens (human)	Proto-oncogene c-RAF,cRaf,Raf-1
2	B, D (B, D)	Dual specificity mitogen-activated protein kinase kinase 1	polymer	310	34543.8	2	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	E, H (B, D)	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	2	Chemie (A1AHE)
4	F, I (B, D)	PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER	non-polymer		506.2	2	Chemie (ANP)
5	G, J (B, D)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
6	K, L, M, N (A, B, C, D)	water	water		18.0	49	Chemie (HOH)

Sequence modifications

A, C: 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, D: 37 - 263 (UniProt: Q02750)

PDB	External Database	Details
Gly 36	-	expression tag
Ala 218	Ser 218	engineered mutation
Ala 222	Ser 222	engineered mutation

B, D: 308 - 383 (UniProt: Q02750)

PDB	External Database	Details
Gly 264	-	linker
Ser 303	-	linker
Gly 304	-	linker
Ser 305	-	linker
Gly 306	-	linker
Ser 307	-	linker

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	133039.2
Non-Polymers*	Number of molecules	6
	Total formula weight	2037.9
All*	Total formula weight	135077.2

*Water molecules are not included.