8FKO

Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(2S,5R)-5-Amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D, E... (A, B, C, D, E...)	Mitogen-activated protein kinase kinase kinase kinase 1	polymer	331	37141.7	6	UniProt (Q92918) Pfam (PF00069)	Homo sapiens (human)	Hematopoietic progenitor kinase,MAPK/ERK kinase kinase kinase 1,MEK kinase kinase 1,MEKKK 1
2	G, H, I, J, K (A, B, C, D, E)	(3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile	non-polymer		366.8	5	Chemie (Y3O)
3	L, M, N, O, P... (A, B, C, D, E...)	water	water		18.0	733	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F: 1 - 307 (UniProt: Q92918)

PDB	External Database	Details
Met -23	-	expression tag
Ala -22	-	expression tag
Ser -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
Asp -14	-	expression tag
Tyr -13	-	expression tag
Asp -12	-	expression tag
Gly -11	-	expression tag
Ala -10	-	expression tag
Thr -9	-	expression tag
Thr -8	-	expression tag
Glu -7	-	expression tag
Asn -6	-	expression tag
Leu -5	-	expression tag
Tyr -4	-	expression tag
Phe -3	-	expression tag
Gln -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag
Glu 165	Thr 165	engineered mutation
Glu 171	Ser 171	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	222849.9
Non-Polymers*	Number of molecules	5
	Total formula weight	1834.2
All*	Total formula weight	224684.2

*Water molecules are not included.