6N3O

Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	eIF-2-alpha kinase GCN2	polymer	317	36211.8	1	UniProt (Q9P2K8) Pfam (PF00069)	Homo sapiens (Human)	Eukaryotic translation initiation factor 2-alpha kinase 4,GCN2-like protein,Eukaryotic translation initiation factor 2-alpha kinase 4,GCN2-like protein
2	B (A)	N-{3-[(2-aminopyrimidin-5-yl)ethynyl]-2,4-difluorophenyl}-5-chloro-2-methoxypyridine-3-sulfonamide	non-polymer		451.8	1	Chemie (KA7)
3	C (A)	water	water		18.0	17	Chemie (HOH)

Sequence modifications

A: 577 - 657 (UniProt: Q9P2K8)

PDB	External Database	Details
Gly 574	-	expression tag
Gly 575	-	expression tag
Ser 576	-	expression tag

A: 658 - 1013 (UniProt: Q9P2K8)

PDB	External Database	Details
Ala 807	Lys 807	engineered mutation
Asn 848	Asp 848	engineered mutation
Glu 899	Thr 899	engineered mutation
Glu 904	Thr 904	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	36211.8
Non-Polymers*	Number of molecules	1
	Total formula weight	451.8
All*	Total formula weight	36663.6

*Water molecules are not included.