8G0H

Human PARP1 deltaV687-E688 bound to UKTT5 (compound 10) and to a DNA double strand break.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (O, N)	DNA (5'-D(*CP*GP*AP*CP*G)-3')	polymer	5	1505.0	2		DNA molecule
2	B, F (P, M)	DNA (5'-D(*CP*GP*TP*CP*G)-3')	polymer	5	1496.0	2		DNA molecule
3	D, E (D, B)	Poly [ADP-ribose] polymerase 1	polymer	504	56909.9	2	UniProt (P09874) Pfam (PF05406) Pfam (PF02877) Pfam (PF00644)	Homo sapiens (human)	PARP-1,ADP-ribosyltransferase diphtheria toxin-like 1,ARTD1,DNA ADP-ribosyltransferase PARP1,NAD(+) ADP-ribosyltransferase 1,ADPRT 1,Poly[ADP-ribose] synthase 1,Protein poly-ADP-ribosyltransferase PARP1
4	G, H (A, C)	Fusion of human PARP1 zinc fingers 1 and 3 (Zn1, Zn3),Poly [ADP-ribose] polymerase 1	polymer	276	31262.8	2	UniProt (P09874) Pfam (PF00645) Pfam (PF21728) Pfam (PF08063)	Homo sapiens (human)	PARP-1,ADP-ribosyltransferase diphtheria toxin-like 1,ARTD1,DNA ADP-ribosyltransferase PARP1,NAD(+) ADP-ribosyltransferase 1,ADPRT 1,Poly[ADP-ribose] synthase 1,Protein poly-ADP-ribosyltransferase PARP1
5	I, J (D, B)	2-(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)-1H-benzimidazole-7-carboxamide	non-polymer		424.5	2	Chemie (YH0)
6	K, L, M, N (A, C)	ZINC ION	non-polymer		65.4	4	Chemie (ZN)

Sequence modifications

D, B: 518 - 1014 (UniProt: P09874)

PDB	External Database	Details
Met 517	-	initiating methionine
-	Val 687	deletion
-	Glu 688	deletion
Ala 762	Val 762	variant
Leu 1015	-	expression tag
Glu 1016	-	expression tag
His 1017	-	expression tag
His 1018	-	expression tag
His 1019	-	expression tag
His 1020	-	expression tag
His 1021	-	expression tag
His 1022	-	expression tag

A, C: 1 - 205 (UniProt: P09874)

PDB	External Database	Details
Met -19	-	expression tag
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -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
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag

A, C: 206 - 366 (UniProt: P09874)

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	182347.6
Non-Polymers*	Number of molecules	6
	Total formula weight	1110.5
All*	Total formula weight	183458.1

*Water molecules are not included.