9NBS

Structure of HPK1 with compound R2

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 (A, B)	Mitogen-activated protein kinase kinase kinase kinase 1	polymer	311	35018.4	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, D, O (A, B)	2-(N-MORPHOLINO)-ETHANESULFONIC ACID	non-polymer		195.2	3	Chemie (MES)
3	E, F, G, H, I... (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	16	Chemie (EDO)
4	N, W (A, B)	(1R,3S,5'P)-4'-chloro-3-methyl-5'-[(3M)-3-(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide	non-polymer		448.9	2	Chemie (A1BW4)
5	X (B)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
6	Y, Z (A, B)	water	water		18.0	556	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	22
	Total formula weight	2499.7
All*	Total formula weight	72536.5

*Water molecules are not included.