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) PubChem (5279) PubChem (44259) PubChem (71203703) PubChem (42610657) PubChem (44299148) PubChem (25322871) PubChem (28684983) PubChem (451705) PubChem (44120114) PubChem (44537813) PubChem (49831000) PubChem (46864193) PubChem (68262703) PubChem (68306294) PubChem (5459111) PubChem (73953205) PubChem (6419748) PubChem (86306248) PubChem (358479) PubChem (9804568) PubChem (9937179) PubChem (5280487) PubChem (5311103) PubChem (6711321) PubChem (9956178) PubChem (122130844) PubChem (12046017) PubChem (143163481) PubChem (143224059) PubChem (143494026) PubChem (162978898)
3	D (A)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL) PubChem (753)
4	F (B)	ACETATE ION	non-polymer		59.0	1	Chemie (ACT) PubChem (175)
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.