9B98

Crystal structure of the human PAD2 protein bound to small molecule

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 (A)	ACETATE ION	non-polymer		59.0	2	Chemie (ACT)
3	D, E, F, G, H (A)	CALCIUM ION	non-polymer		40.1	5	Chemie (CA)
4	I (A)	(5P)-N,N-diethyl-2-fluoro-5-(2-[({1-[2-(methylamino)-2-oxoethyl]cyclohexyl}methyl)amino]-6-{methyl[1-(2-methyl-1-phenyl-1H-1,3-benzimidazole-5-carbonyl)piperidin-4-yl]amino}pyrimidin-4-yl)benzamide	non-polymer		802.0	1	Chemie (A1AJC)
5	J (A)	water	water		18.0	146	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	8
	Total formula weight	1120.5
All*	Total formula weight	79793.5

*Water molecules are not included.