9DOL

Potent inhibition of the protein arginine deiminases (PAD1-4) by targeting a Ca2+ dependent allosteric binding site

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)	Protein-arginine deiminase type-2	polymer	690	78673.0	1	UniProt (Q9Y2J8) Pfam (PF08526) Pfam (PF08527) Pfam (PF03068)	Homo sapiens (human)	PAD-H19,Peptidylarginine deiminase II,Protein-arginine deiminase type II
2	B, C, D, E (A)	CALCIUM ION	non-polymer		40.1	4	Chemie (CA)
3	F (A)	(2S)-2-amino-2-{1-[(5M)-5-(3,5-dichloropyridin-2-yl)isoquinolin-1-yl]piperidin-4-yl}-1-(pyrrolidin-1-yl)ethan-1-one	non-polymer		484.4	1	Chemie (A1A8O)
4	G (A)	water	water		18.0	378	Chemie (HOH)

Sequence modifications

A: 1 - 665 (UniProt: Q9Y2J8)

PDB	External Database	Details
Met -20	-	initiating methionine
Gly -19	-	expression tag
His -18	-	expression tag
His -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
His -10	-	expression tag
His -9	-	expression tag
Ser -8	-	expression tag
Ser -7	-	expression tag
Gly -6	-	expression tag
His -5	-	expression tag
Ile -4	-	expression tag
Glu -3	-	expression tag
Gly -2	-	expression tag
Arg -1	-	expression tag
His 0	-	expression tag
Ser 666	-	expression tag
Arg 667	-	expression tag
Arg 668	-	expression tag
Ser 669	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	78673.0
Non-Polymers*	Number of molecules	5
	Total formula weight	644.7
All*	Total formula weight	79317.7

*Water molecules are not included.