4UND

HUMAN ARTD1 (PARP1) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR TALAZOPARIB

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	POLY [ADP-RIBOSE] POLYMERASE 1	polymer	373	41858.7	2	UniProt (P09874) Pfam (PF02877) Pfam (PF00644) In PDB	HOMO SAPIENS (HUMAN)	PARP-1, ADP-RIBOSYLTRANSFERASE DIPHTHERIA TOXIN-LIKE 1, ARTD1, NAD(+) ADP-RIBOSYLTRANSFERASE 1, ADPRT 1, POLYADP-RIBOSE SYNTHASE 1, POLY ADP-RIBOSE POLYMERASE 1
2	A, B	(8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one	non-polymer		380.4	2	Chemie (2YQ)
3	B	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
4		water	water		18.0	70	Chemie (HOH)

Sequence modifications

A, B: 662 - 1011 (UniProt: P09874)

PDB	External Database	Details
Met 639	-	expression tag
His 640	-	expression tag
His 641	-	expression tag
His 642	-	expression tag
His 643	-	expression tag
His 644	-	expression tag
His 645	-	expression tag
Ser 646	-	expression tag
Ser 647	-	expression tag
Gly 648	-	expression tag
Val 649	-	expression tag
Asp 650	-	expression tag
Leu 651	-	expression tag
Gly 652	-	expression tag
Thr 653	-	expression tag
Glu 654	-	expression tag
Asn 655	-	expression tag
Leu 656	-	expression tag
Tyr 657	-	expression tag
Phe 658	-	expression tag
Gln 659	-	expression tag
Ser 660	-	expression tag
Met 661	-	expression tag
Ala 762	Val 762	variant

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	83717.5
Non-Polymers*	Number of molecules	3
	Total formula weight	783.7
All*	Total formula weight	84501.2

*Water molecules are not included.