4BF2

Crystal Structures of Ask1-inhibitor Complexes

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5	polymer	334	37518.5	2	UniProt (Q99683) Pfam (PF00069)	HOMO SAPIENS	APOPTOSIS SIGNAL-REGULATING KINASE 1, ASK-1, MAPK/ERK KINASE KINASE 5, MEK KINASE 5, MEKK 5, ASK1
2	C, E (A, B)	STAUROSPORINE	non-polymer		466.5	2	Chemie (STU)
3	D (A)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
4	F (B)	ACETATE ION	non-polymer		59.0	1	Chemie (ACT)
5	G, H (A, B)	water	water		18.0	220	Chemie (HOH)

Sequence modifications

A, B: 660 - 977 (UniProt: Q99683)

PDB	External Database	Details
Met 644	-	expression tag
Asp 645	-	expression tag
Tyr 646	-	expression tag
Lys 647	-	expression tag
Asp 648	-	expression tag
Asp 649	-	expression tag
Asp 650	-	expression tag
Asp 651	-	expression tag
Lys 652	-	expression tag
Glu 653	-	expression tag
Asn 654	-	expression tag
Leu 655	-	expression tag
Tyr 656	-	expression tag
Phe 657	-	expression tag
Gln 658	-	expression tag
Gly 659	-	expression tag
Glu 838	Thr 838	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	75036.9
Non-Polymers*	Number of molecules	4
	Total formula weight	1084.2
All*	Total formula weight	76121.1

*Water molecules are not included.