3V04

Discovery of Novel Allosteric MEK Inhibitors Possessing Classical and Non-classical Bidentate Ser212 Interactions.

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	341	37930.6	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	4-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-1H-indazole-5-carboxamide	non-polymer		456.2	1	Chemie (V04)
3	A	ADENOSINE-5'-TRIPHOSPHATE	non-polymer		507.2	1	Chemie (ATP)
4	A	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)

Sequence modifications

A: 62 - 393 (UniProt: Q02750)

PDB	External Database	Details
Met 61	-	expression tag
Leu 394	-	expression tag
Glu 395	-	expression tag
His 396	-	expression tag
His 397	-	expression tag
His 398	-	expression tag
His 399	-	expression tag
His 400	-	expression tag
His 401	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	37930.6
Non-Polymers*	Number of molecules	3
	Total formula weight	987.7
All*	Total formula weight	38918.3

*Water molecules are not included.