5WRY

Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Poly [ADP-ribose] polymerase 1	polymer	352	39438.1	2	UniProt (P09874) Pfam (PF02877) Pfam (PF00644)	Homo sapiens (Human)	PARP-1,ADP-ribosyltransferase diphtheria toxin-like 1,ARTD1,NAD(+) ADP-ribosyltransferase 1,ADPRT 1,Poly[ADP-ribose] synthase 1
2	C, D (A, B)	N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl]-2-fluorobenzamide	non-polymer		436.5	2	Chemie (4YR)
3	E, F (A, B)	water	water		18.0	305	Chemie (HOH)

Sequence modifications

A, B: 662 - 1011 (UniProt: P09874)

PDB	External Database	Details
His 660	-	expression tag
Met 661	-	expression tag
Ala 762	Val 762	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	78876.3
Non-Polymers*	Number of molecules	2
	Total formula weight	873.0
All*	Total formula weight	79749.3

*Water molecules are not included.