5JN2

Crystal structure of TgCDPK1 bound to NVPACU106

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Calmodulin-domain protein kinase 1	polymer	525	59533.4	1	UniProt (Q9BJF5) Pfam (PF00069) Pfam (PF13499)	Toxoplasma gondii
2	B (A)	N-[(3-{4-amino-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}cyclobutyl)methyl]acetamide	non-polymer		441.5	1	Chemie (6LO)
3	C (A)	CALCIUM ION	non-polymer		40.1	1	Chemie (CA)
4	D (A)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
5	E (A)	water	water		18.0	50	Chemie (HOH)

Sequence modifications

A: 1 - 507 (UniProt: Q9BJF5)

PDB	External Database	Details
Met -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
Ser -10	-	expression tag
Ser -9	-	expression tag
Gly -8	-	expression tag
Arg -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

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	59533.4
Non-Polymers*	Number of molecules	3
	Total formula weight	543.7
All*	Total formula weight	60077.1

*Water molecules are not included.