9AXX

Crystal structure of BRAF/MEK1 complex with NST-628 and an 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)	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
2	B, D (B, D)	Serine/threonine-protein kinase B-raf	polymer	280	31826.8	2	UniProt (P15056) Pfam (PF07714)	Homo sapiens (human)	Proto-oncogene B-Raf,p94,v-Raf murine sarcoma viral oncogene homolog B1
3	E, O (A, C)	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, P (A, B, C)	PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER	non-polymer		506.2	3	Chemie (ANP)
5	G, Q (A, C)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
6	H, K, L, M, N... (A, B, C, D)	1,2-ETHANEDIOL	non-polymer		62.1	11	Chemie (EDO)
7	J (B)	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		122.1	1	Chemie (TRS)
8	AA, X, Y, Z (D, A, B, C)	water	water		18.0	314	Chemie (HOH)

Sequence modifications

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

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

A, C: 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

B, D: 445 - 723 (UniProt: P15056)

PDB	External Database	Details
Gly 444	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	132741.3
Non-Polymers*	Number of molecules	19
	Total formula weight	3349.0
All*	Total formula weight	136090.3

*Water molecules are not included.