6T8X

Crystal structure of MAPKAPK2 (MK2) complexed with PF-3644022 and 5-(4-bromophenyl)-N-[4-(1-piperazinyl)phenyl]-N-(2-pyridinylmethyl)-2-furancarboxamide

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D, E... (A, B, C, D, E...)	MAP kinase-activated protein kinase 2	polymer	319	36812.3	6	UniProt (P49137) Pfam (PF00069)	Homo sapiens (Human)	MK2
2	G, J, M, P, S... (A, B, C, D, E...)	(10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one	non-polymer		374.5	6	Chemie (B97)
3	H, K, N, Q, T... (A, B, C, D, E...)	CHLORIDE ION	non-polymer		35.5	6	Chemie (CL)
4	I, L, O, R, U... (A, B, C, D, E...)	5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide	non-polymer		517.4	6	Chemie (MW8)
5	AA, BA, CA, DA, Y... (C, D, E, F, A...)	water	water		18.0	35	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F: 41 - 338 (UniProt: P49137)

PDB	External Database	Details
Met 20	-	initiating methionine
Gly 21	-	expression tag
Ser 22	-	expression tag
Ser 23	-	expression tag
His 24	-	expression tag
His 25	-	expression tag
His 26	-	expression tag
His 27	-	expression tag
His 28	-	expression tag
His 29	-	expression tag
Ser 30	-	expression tag
Ser 31	-	expression tag
Gly 32	-	expression tag
Glu 33	-	expression tag
Asn 34	-	expression tag
Leu 35	-	expression tag
Tyr 36	-	expression tag
Phe 37	-	expression tag
Gln 38	-	expression tag
Gly 39	-	expression tag
Ser 40	-	expression tag
Glu 222	Thr 222	engineered mutation
Glu 334	Thr 334	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	220873.5
Non-Polymers*	Number of molecules	18
	Total formula weight	5564.0
All*	Total formula weight	226437.5

*Water molecules are not included.