4BHN

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	MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 5	polymer	334	37518.5	2	UniProt (Q99683) Pfam (PF00069) In PDB	HOMO SAPIENS (HUMAN)	ASK1, APOPTOSIS SIGNAL-REGULATING KINASE 1, ASK-1, MAPK/ERK KINASE KINASE 5, MEK KINASE 5, MEKK 5
2	A, B	4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]benzamide	non-polymer		359.4	2	Chemie (BH9)
3	A, B	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
4		water	water		18.0	216	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	903.0
All*	Total formula weight	75939.9

*Water molecules are not included.