8S6I

Crystal structure of the human CDKL2 kinase domain with Compound 9

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 (A)	Cyclin-dependent kinase-like 2	polymer	331	38390.5	1	UniProt (Q92772) Pfam (PF00069)	Homo sapiens (human)	Protein kinase p56 KKIAMRE,Serine/threonine-protein kinase KKIAMRE
2	B (A)	~{N}-[6-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]-1~{H}-indazol-3-yl]cyclopropanecarboxamide	non-polymer		426.5	1	Chemie (A1H5G)
3	C, D, E (A)	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
4	F (A)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
5	G (A)	water	water		18.0	119	Chemie (HOH)

Sequence modifications

A: 1 - 308 (UniProt: Q92772)

PDB	External Database	Details
Met -22	-	initiating methionine
Gly -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
Ser -14	-	expression tag
Ser -13	-	expression tag
Gly -12	-	expression tag
Val -11	-	expression tag
Asp -10	-	expression tag
Leu -9	-	expression tag
Gly -8	-	expression tag
Thr -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
Ser 0	-	expression tag
Asp 159	Thr 159	conflict
Glu 161	Tyr 161	conflict

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	38390.5
Non-Polymers*	Number of molecules	5
	Total formula weight	648.2
All*	Total formula weight	39038.6

*Water molecules are not included.