7KAC

Crystal structure of HPK1 (MAP4K1) kinase in complex with 5-{[4-{[(1S)-2-HYDROXY-1-PHENYLETHYL]AMINO}-5-(1,3,4-OXADIAZOL-2-YL)PYRIMIDIN-2-YL]AMINO}-3,3-DIMETHYL-2-BENZOFURAN-1(3H)-ONE

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)	Isoform 2 of Mitogen-activated protein kinase kinase kinase kinase 1	polymer	340	38053.8	2	UniProt (Q92918) Pfam (PF00069)	Homo sapiens (Human)	Hematopoietic progenitor kinase,MAPK/ERK kinase kinase kinase 1,MEKKK 1
2	C, D (A, B)	5-{[4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one	non-polymer		458.5	2	Chemie (W9D)
3	E, F (A, B)	water	water		18.0	33	Chemie (HOH)

Sequence modifications

A, B: 1 - 319 (UniProt: Q92918)

PDB	External Database	Details
Met -20	-	expression tag
Gly -19	-	expression tag
Ser -18	-	expression tag
Ser -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
Ser -10	-	expression tag
Ser -9	-	expression tag
Gly -8	-	expression tag
Glu -7	-	expression tag
Thr -6	-	expression tag
Val -5	-	expression tag
Arg -4	-	expression tag
Phe -3	-	expression tag
Gln -2	-	expression tag
Gly -1	-	expression tag
His 0	-	expression tag
Asp 221	Leu 221	engineered mutation
Glu 225	Phe 225	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	76107.6
Non-Polymers*	Number of molecules	2
	Total formula weight	916.9
All*	Total formula weight	77024.6

*Water molecules are not included.