9BJ1

Crystal structure of inhibitor GNE-6893 bound to HPK1

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Mitogen-activated protein kinase kinase kinase kinase 1	polymer	311	35018.4	2	UniProt (Q92918) In PDB	Homo sapiens (human)	Hematopoietic progenitor kinase,MAPK/ERK kinase kinase kinase 1,MEK kinase kinase 1,MEKKK 1
2	A, B	2-(N-MORPHOLINO)-ETHANESULFONIC ACID	non-polymer		195.2	3	Chemie (MES)
3	A, B	1,2-ETHANEDIOL	non-polymer		62.1	5	Chemie (EDO)
4	A, B	DIMETHYL SULFOXIDE	non-polymer		78.1	3	Chemie (DMS)
5	A	(9S)-2-{[(6P)-8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl]amino}-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one	non-polymer		446.5	1	Chemie (A1APR)
6	A	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
7	B	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG)
8	B	(4S,5R,7R,11aP)-10-{[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl}-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide	non-polymer		433.5	1	Chemie (A1APQ)
9		water	water		18.0	191	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	conflict
Glu 171	Ser 171	conflict
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	15
	Total formula weight	2139.5
All*	Total formula weight	72176.4

*Water molecules are not included.