8FH4

Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-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 (A, B, C, D)	Mitogen-activated protein kinase kinase kinase kinase 1	polymer	331	37141.7	4	UniProt (Q92918) Pfam (PF00069)	Homo sapiens (human)	Hematopoietic progenitor kinase,MAPK/ERK kinase kinase kinase 1,MEK kinase kinase 1,MEKKK 1
2	E, G, H, I (A, B, C, D)	(3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile	non-polymer		422.9	4	Chemie (XXF)
3	F (B)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
4	J, K, L, M (A, B, C, D)	water	water		18.0	834	Chemie (HOH)

Sequence modifications

A, B, C, D: 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	4
	Total formula weight	148566.6
Non-Polymers*	Number of molecules	5
	Total formula weight	1787.7
All*	Total formula weight	150354.3

*Water molecules are not included.