7S81

Structure of human PARP1 domains (Zn1, Zn3, WGR, HD) bound 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, B, E, F (M, L, E, D)	DNA (5'-D(*AP*TP*GP*CP*GP*GP*CP*CP*GP*CP*AP*T)-3')	polymer	12	3663.4	4		synthetic construct
2	C, D, K, L (C, K, P, H)	Poly [ADP-ribose] polymerase 1	polymer	266	29813.7	4	UniProt (P09874) Pfam (PF05406) Pfam (PF02877)	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
3	G, H, I, O (N, I, A, F)	Poly [ADP-ribose] polymerase 1	polymer	116	13101.8	4	UniProt (P09874) Pfam (PF00645)	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	J, M, N, P (G, O, J, B)	Poly [ADP-ribose] polymerase 1	polymer	160	18393.3	4	UniProt (P09874) 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	Q, R, S, T, U... (N, I, A, G, O...)	ZINC ION	non-polymer		65.4	8	Chemie (ZN)
6	AA, BA, CA, Y, Z (E, N, A, M, L)	water	water		18.0	7	Chemie (HOH)

Sequence modifications

C, K, P, H: 527 - 786 (UniProt: P09874)

PDB	External Database	Details
Met 507	-	initiating methionine
Gly 508	-	expression tag
Ser 509	-	expression tag
Ser 510	-	expression tag
His 511	-	expression tag
His 512	-	expression tag
His 513	-	expression tag
His 514	-	expression tag
His 515	-	expression tag
His 516	-	expression tag
Ser 517	-	expression tag
Ser 518	-	expression tag
Gly 519	-	expression tag
Leu 520	-	expression tag
Val 521	-	expression tag
Pro 522	-	expression tag
Arg 523	-	expression tag
Gly 524	-	expression tag
Ser 525	-	expression tag
His 526	-	expression tag
-	Ser 663	deletion
-	Lys 664	deletion
-	Leu 665	deletion
-	Pro 666	deletion
-	Lys 667	deletion
-	Pro 668	deletion
-	Val 669	deletion
-	Gln 670	deletion
-	Asp 671	deletion
-	Leu 672	deletion
-	Ile 673	deletion
-	Lys 674	deletion
-	Met 675	deletion
-	Ile 676	deletion
Ala 762	Val 762	variant

N, I, A, F: 1 - 96 (UniProt: P09874)

PDB	External Database	Details
Met -19	-	initiating methionine
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

G, O, J, B: 216 - 366 (UniProt: P09874)

PDB	External Database	Details
Met 215	-	initiating methionine
Leu 367	-	expression tag
Glu 368	-	expression tag
His 369	-	expression tag
His 370	-	expression tag
His 371	-	expression tag
His 372	-	expression tag
His 373	-	expression tag
His 374	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	16
	Total formula weight	259888.7
Non-Polymers*	Number of molecules	8
	Total formula weight	523.3
All*	Total formula weight	260412.0

*Water molecules are not included.