8GOD

Co-crystal structure of Human Protein-arginine deiminase type-4 (PAD4) with small molecule inhibitor JBI-589

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-4	polymer	691	77319.5	1	UniProt (Q9UM07) Pfam (PF08526) Pfam (PF08527) Pfam (PF03068)	Homo sapiens (human)	HL-60 PAD,Peptidylarginine deiminase IV,Protein-arginine deiminase type IV
2	B (A)	[(3~{R})-3-azanylpiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-3-methyl-imidazo[1,2-a]pyridin-7-yl]methanone	non-polymer		481.6	1	Chemie (K3X)
3	C (A)	water	water		18.0	4	Chemie (HOH)

Sequence modifications

A: 1 - 663 (UniProt: Q9UM07)

PDB	External Database	Details
Met -27	-	initiating methionine
Gly -26	-	expression tag
Ser -25	-	expression tag
Ser -24	-	expression tag
His -23	-	expression tag
His -22	-	expression tag
His -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
Gly -15	-	expression tag
Leu -14	-	expression tag
Val -13	-	expression tag
Pro -12	-	expression tag
Arg -11	-	expression tag
Gly -10	-	expression tag
Ser -9	-	expression tag
His -8	-	expression tag
Met -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	77319.5
Non-Polymers*	Number of molecules	1
	Total formula weight	481.6
All*	Total formula weight	77801.1

*Water molecules are not included.