4AN2

Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1	polymer	301	33614.7	1	UniProt (Q02750) Pfam (PF00069) In PDB	HOMO SAPIENS (HUMAN)	MAP KINASE KINASE 1, MAPKK 1, MKK1, ERK ACTIVATOR KINASE 1, MAPK/ERK KINASE 1, MEK 1
2	A	[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]-[3-OXIDANYL-3-[(2S)-PIPERIDIN-2-YL]AZETIDIN-1-YL]METHANONE	non-polymer		531.3	1	Chemie (EUI)
3	A	PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER	non-polymer		505.2	1	Chemie (ACP)
4	A	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
5		water	water		18.0	38	Chemie (HOH)

Sequence modifications

A: 61 - 262 (UniProt: Q02750)

PDB	External Database	Details
Met 58	-	expression tag
Ala 59	-	expression tag
Leu 60	-	expression tag
Glu 393	-	expression tag
Gly 394	-	expression tag
His 395	-	expression tag
His 396	-	expression tag
His 397	-	expression tag
His 398	-	expression tag
His 399	-	expression tag
His 400	-	expression tag
Glu 218	Ser 218	engineered mutation
Glu 222	Ser 222	engineered mutation

A: 305 - 392 (UniProt: Q02750)

PDB	External Database	Details
Ala 328	Gly 328	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	33614.7
Non-Polymers*	Number of molecules	3
	Total formula weight	1060.8
All*	Total formula weight	34675.6

*Water molecules are not included.