4BBM

CRYSTAL STRUCTURE OF THE HUMAN CDKL2 KINASE DOMAIN WITH BOUND TCS 2312

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)	CYCLIN-DEPENDENT KINASE-LIKE 2	polymer	331	38390.5	2	UniProt (Q92772) Pfam (PF00069)	HOMO SAPIENS (HUMAN)	PROTEIN KINASE P56 KKIAMRE, SERINE/THREONINE-PROTEIN KINASE KKIAMRE
2	C, G (A, B)	4'-[5-[[3-[(CYCLOPROPYLAMINO)METHYL]PHENYL]AMINO]-1H-PYRAZOL-3-YL]-[1,1'-BIPHENYL]-2,4-DIOL	non-polymer		412.5	2	Chemie (TC0)
3	D, H (A, B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
4	E, F, I, J (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	4	Chemie (EDO)
5	K, L (A, B)	water	water		18.0	190	Chemie (HOH)

Sequence modifications

A, B: 1 - 308 (UniProt: Q92772)

PDB	External Database	Details
Met -22	-	expression tag
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	engineered mutation
Glu 161	Tyr 161	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	76780.9
Non-Polymers*	Number of molecules	8
	Total formula weight	1144.1
All*	Total formula weight	77925.1

*Water molecules are not included.