6XIH

Structure-guided optimization of a novel class of ASK1 inhibitors with increased sp3 character and an exquisite selectivity profile

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	295	33306.0	2	UniProt (Q99683) Pfam (PF00069)	Homo sapiens (Human)	Apoptosis signal-regulating kinase 1,ASK-1,MAPK/ERK kinase kinase 5,MEKK 5
2	C, D (A, B)	(2R)-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}oxane-2-carboxamide	non-polymer		315.4	2	Chemie (V3S)
3	E, F (A, B)	water	water		18.0	45	Chemie (HOH)

Sequence modifications

A, B: 667 - 953 (UniProt: Q99683)

PDB	External Database	Details
Met 666	-	initiating methionine
Ser 954	-	expression tag
His 955	-	expression tag
His 956	-	expression tag
His 957	-	expression tag
His 958	-	expression tag
His 959	-	expression tag
His 960	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	66612.1
Non-Polymers*	Number of molecules	2
	Total formula weight	630.7
All*	Total formula weight	67242.8

*Water molecules are not included.