7SIU

Crystal structure of HPK1 (MAP4K1) complex with inhibitor A-745

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	310	34694.0	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)	6-[(5R)-5-benzamidocyclohex-1-en-1-yl]-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide	non-polymer		417.5	2	Chemie (9ID)
3	D (A)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
4	F, G (A, B)	water	water		18.0	704	Chemie (HOH)

Sequence modifications

A, B: 2 - 295 (UniProt: Q92918)

PDB	External Database	Details
Met -15	-	expression tag
Asp -14	-	expression tag
Tyr -13	-	expression tag
Lys -12	-	expression tag
Asp -11	-	expression tag
Asp -10	-	expression tag
Asp -9	-	expression tag
Asp -8	-	expression tag
Lys -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 1	-	expression tag
Ala 257	Lys 257	conflict
Ala 260	Lys 260	conflict
Ala 261	Lys 261	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	69388.0
Non-Polymers*	Number of molecules	3
	Total formula weight	931.0
All*	Total formula weight	70319.0

*Water molecules are not included.