8FZ1

Crystal structure of human PARP1 ART domain bound to inhibitor UKTT22 (compound 14)

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, processed C-terminus	polymer	271	30003.3	2	UniProt (P09874) Pfam (PF00644)	Homo sapiens (human)	Poly [ADP-ribose] polymerase 1,89-kDa form
2	C, D (D, E)	beta-D-fructofuranose-(2-1)-alpha-D-glucopyranose	branched		342.3	2	In PDB
3	E, H, M (A, B)	CITRIC ACID	non-polymer		192.1	3	Chemie (CIT)
4	F, I, L, O (A, B)	DIMETHYL SULFOXIDE	non-polymer		78.1	4	Chemie (DMS)
5	G, N (A, B)	(2P)-2-{3-[(2-amino-4,5-dimethylphenyl)carbamoyl]phenyl}-1H-benzimidazole-4-carboxamide	non-polymer		399.4	2	Chemie (YVB)
6	J, K, P, Q, R (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	5	Chemie (EDO)
7	S, T (A, B)	water	water		18.0	15	Chemie (HOH)

Sequence modifications

A, B: 763 - 779 (UniProt: P09874)

PDB	External Database	Details
Met 742	-	initiating methionine
Gly 743	-	expression tag
Ser 744	-	expression tag
Ser 745	-	expression tag
His 746	-	expression tag
His 747	-	expression tag
His 748	-	expression tag
His 749	-	expression tag
His 750	-	expression tag
His 751	-	expression tag
Ser 752	-	expression tag
Ser 753	-	expression tag
Gly 754	-	expression tag
Leu 755	-	expression tag
Val 756	-	expression tag
Pro 757	-	expression tag
Arg 758	-	expression tag
Gly 759	-	expression tag
Ser 760	-	expression tag
His 761	-	expression tag
Met 762	-	expression tag

A, B: 788 - 1012 (UniProt: P09874)

PDB	External Database	Details
Gly 780	-	linker
Ser 781	-	linker
Gly 782	-	linker
Ser 783	-	linker
Gly 784	-	linker
Ser 785	-	linker
Gly 786	-	linker
Gly 787	-	linker

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	60006.6
Branched	Number of molecules	2
	Total formula weight	684.6
Non-Polymers*	Number of molecules	14
	Total formula weight	1998.1
All*	Total formula weight	62689.3

*Water molecules are not included.