9NC2

Structure of HPK1 with compound C3

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 kinase 1	polymer	311	35018.4	2	UniProt (Q92918) Pfam (PF00069)	Homo sapiens (human)	Hematopoietic progenitor kinase,MAPK/ERK kinase kinase kinase 1,MEK kinase kinase 1,MEKKK 1
2	C, E (A, B)	N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine	non-polymer		428.5	2	Chemie (F97)
3	D (A)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
4	F (B)	2-(N-MORPHOLINO)-ETHANESULFONIC ACID	non-polymer		195.2	1	Chemie (MES)
5	G, H (B)	SODIUM ION	non-polymer		23.0	2	Chemie (NA)
6	I, J (A, B)	water	water		18.0	736	Chemie (HOH)

Sequence modifications

A, B: 2 - 293 (UniProt: Q92918)

PDB	External Database	Details
Met -14	-	initiating methionine
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
Gly -7	-	expression tag
Glu -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Gly 0	-	expression tag
Ser 1	-	expression tag
Glu 165	Thr 165	engineered mutation
Glu 171	Ser 171	engineered mutation
Gly 294	-	expression tag
Asn 295	-	expression tag
Ser 296	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	70036.9
Non-Polymers*	Number of molecules	6
	Total formula weight	1160.2
All*	Total formula weight	71197.1

*Water molecules are not included.