7UE5

PANK3 complex structure with compound PZ-3741

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Pantothenate kinase 3	polymer	380	42125.8	1	UniProt (Q9H999) Pfam (PF03630)	Homo sapiens (human)	hPanK3,Pantothenic acid kinase 3
2	B (A)	6-[4-({4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile	non-polymer		403.4	1	Chemie (Y88)
3	C (A)	6-[4-({4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile	non-polymer		403.4	1	Chemie (Y99) PubChem (167530304)
4	D (A)	PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER	non-polymer		506.2	1	Chemie (ANP)
5	E (A)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG) PubChem (888)
6	F (A)	water	water		18.0	185	Chemie (HOH)

Sequence modifications

A: 12 - 370 (UniProt: Q9H999)

PDB	External Database	Details
Met -7	-	expression tag
Gly -6	-	expression tag
Ser -5	-	expression tag
Ser -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag
His 1	-	expression tag
His 2	-	expression tag
Ser 3	-	expression tag
Ser 4	-	expression tag
Gly 5	-	expression tag
Leu 6	-	expression tag
Val 7	-	expression tag
Pro 8	-	expression tag
Arg 9	-	expression tag
Gly 10	-	expression tag
Ser 11	-	expression tag
Asp 371	-	expression tag
Asp 372	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	42125.8
Non-Polymers*	Number of molecules	4
	Total formula weight	1337.3
All*	Total formula weight	43463.1

*Water molecules are not included.