6VKO

Crystal Structure of human PARP-1 CAT domain bound to inhibitor UKTT15

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, B, C, D)	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, I, M, Q (A, B, C, D)	methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate	non-polymer		485.5	4	Chemie (L1S)
3	F, G, H, J, K... (A, B, C, D)	SULFATE ION	non-polymer		96.1	12	Chemie (SO4)
4	U, V, W, X (A, B, C, D)	water	water		18.0	31	Chemie (HOH)

Sequence modifications

A, B, C, D: 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	3094.7
All*	Total formula weight	169384.6

*Water molecules are not included.