4PJT

Structure of PARP1 catalytic domain bound to inhibitor BMN 673

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	Poly [ADP-ribose] polymerase 1	polymer	370	41412.3	4	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,Poly[ADP-ribose] synthase 1
2	A, B, C, D	SULFATE ION	non-polymer		96.1	15	Chemie (SO4)
3	A, B, C, D	(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	4	Chemie (2YQ)
4	A, C	GLYCEROL	non-polymer		92.1	3	Chemie (GOL)
5		water	water		18.0	316	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met 642	-	expression tag
Gly 643	-	expression tag
Ser 644	-	expression tag
Ser 645	-	expression tag
His 646	-	expression tag
His 647	-	expression tag
His 648	-	expression tag
His 649	-	expression tag
His 650	-	expression tag
His 651	-	expression tag
Ser 652	-	expression tag
Gly 653	-	expression tag
Leu 654	-	expression tag
Val 655	-	expression tag
Pro 656	-	expression tag
Arg 657	-	expression tag
Gly 658	-	expression tag
Ser 659	-	expression tag
His 660	-	expression tag
Met 661	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	165649.3
Non-Polymers*	Number of molecules	22
	Total formula weight	3238.6
All*	Total formula weight	168888.0

*Water molecules are not included.