5O1S

Dimethyl fumarate is an allosteric covalent inhibitor of the p90 ribosomal S6 kinases

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Ribosomal protein S6 kinase alpha-3	polymer	364	41241.8	1	UniProt (P18654) Pfam (PF00069)	Mus musculus (Mouse)	S6K-alpha-3,90 kDa ribosomal protein S6 kinase 3,p90RSK3,MAP kinase-activated protein kinase 1b,MAPKAPK-1b,Ribosomal S6 kinase 2,RSK-2,pp90RSK2
2	B (A)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
3	C, D (A)	Dimethyl fumarate	non-polymer		146.1	2	Chemie (9HB)
4	E (A)	water	water		18.0	101	Chemie (HOH)

Sequence modifications

A: 400 - 740 (UniProt: P18654)

PDB	External Database	Details
Met 377	-	initiating methionine
His 378	-	expression tag
His 379	-	expression tag
His 380	-	expression tag
His 381	-	expression tag
His 382	-	expression tag
His 383	-	expression tag
His 384	-	expression tag
His 385	-	expression tag
Asp 386	-	expression tag
Tyr 387	-	expression tag
Asp 388	-	expression tag
Ile 389	-	expression tag
Pro 390	-	expression tag
Thr 391	-	expression tag
Thr 392	-	expression tag
Glu 393	-	expression tag
Asn 394	-	expression tag
Leu 395	-	expression tag
Tyr 396	-	expression tag
Phe 397	-	expression tag
Gln 398	-	expression tag
Gly 399	-	expression tag
Glu 591	Lys 591	conflict

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	41241.8
Non-Polymers*	Number of molecules	3
	Total formula weight	315.3
All*	Total formula weight	41557.1

*Water molecules are not included.