5V24

Structure-based drug design of novel ASK1 inhibitors using a fully integrated lead optimization strategy

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	271	30509.9	2	UniProt (Q99683) Pfam (PF00069) In PDB	Homo sapiens (Human)	Apoptosis signal-regulating kinase 1,ASK-1,MAPK/ERK kinase kinase 5,MEKK 5
2	A, B	2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]-N-(pyridin-2-yl)-1,3-thiazole-4-carboxamide	non-polymer		314.4	2	Chemie (8V7)
3		water	water		18.0	60	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	61019.8
Non-Polymers*	Number of molecules	2
	Total formula weight	628.7
All*	Total formula weight	61648.5

*Water molecules are not included.