6N3L

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, B (A, B)	eIF-2-alpha kinase GCN2,eIF-2-alpha kinase GCN2	polymer	330	37850.6	2	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	C, D (A, B)	N-{6-[(1-methyl-2-{[4-(trifluoromethyl)phenyl]amino}-1H-benzimidazol-5-yl)oxy]pyrimidin-4-yl}cyclopropanecarboxamide	non-polymer		468.4	2	Chemie (KAV)
3	E, F (A, B)	water	water		18.0	48	Chemie (HOH)

Sequence modifications

A, B: 577 - 657 (UniProt: Q9P2K8)

PDB	External Database	Details
Met 561	-	initiating methionine
His 562	-	expression tag
His 563	-	expression tag
His 564	-	expression tag
His 565	-	expression tag
His 566	-	expression tag
His 567	-	expression tag
Glu 568	-	expression tag
Asn 569	-	expression tag
Leu 570	-	expression tag
Tyr 571	-	expression tag
Phe 572	-	expression tag
Gln 573	-	expression tag
Gly 574	-	expression tag
Gly 575	-	expression tag
Ser 576	-	expression tag

A, B: 782 - 1013 (UniProt: Q9P2K8)

PDB	External Database	Details
Asn 658	-	linker
Ala 807	Lys 807	engineered mutation
Asn 848	Asp 848	engineered mutation
Ala 899	Thr 899	engineered mutation
Ala 904	Thr 904	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	75701.2
Non-Polymers*	Number of molecules	2
	Total formula weight	936.9
All*	Total formula weight	76638.1

*Water molecules are not included.