6VKK

Crystal Structure of human PARP-1 CAT domain bound to inhibitor rucaparib

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, D, C, B)	Poly [ADP-ribose] polymerase 1	polymer	372	41572.5	4	UniProt (P09874) 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
2	E, J, M, R (A, D, C, B)	Rucaparib	non-polymer		323.4	4	Chemie (RPB)
3	F, K, Q (A, D, B)	GLYCEROL	non-polymer		92.1	3	Chemie (GOL)
4	G, H, I, L, N... (A, D, C, B)	SULFATE ION	non-polymer		96.1	9	Chemie (SO4)
5	U, V, W, X (A, D, C, B)	water	water		18.0	169	Chemie (HOH)

Sequence modifications

A, D, C, B: 661 - 1011 (UniProt: P09874)

PDB	External Database	Details
Met 640	-	initiating methionine
Gly 641	-	expression tag
Ser 642	-	expression tag
Ser 643	-	expression tag
His 644	-	expression tag
His 645	-	expression tag
His 646	-	expression tag
His 647	-	expression tag
His 648	-	expression tag
His 649	-	expression tag
Ser 650	-	expression tag
Ser 651	-	expression tag
Gly 652	-	expression tag
Leu 653	-	expression tag
Val 654	-	expression tag
Pro 655	-	expression tag
Arg 656	-	expression tag
Gly 657	-	expression tag
Ser 658	-	expression tag
His 659	-	expression tag
Met 660	-	expression tag
Ala 762	Val 762	variant

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	166289.8
Non-Polymers*	Number of molecules	16
	Total formula weight	2434.3
All*	Total formula weight	168724.1

*Water molecules are not included.