7WR5

Crystal structure of OspC3-calmodulin-caspase-4 complex binding with 2'-aF-NAD+

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	OspC3	polymer	430	49705.1	1	UniProt (R4X5L7) Pfam (PF06128) UniProt (by SIFTS) (A0A0H2US87) In PDB	Shigella flexneri
2	B	Calmodulin-1	polymer	149	16852.5	1	UniProt (P0DP23) Pfam (PF13499) In PDB	Homo sapiens (human)
3	C	Caspase-4	polymer	280	32095.4	1	UniProt (P49662) Pfam (PF00656) In PDB	Homo sapiens (human)	CASP-4
4	A	[[(2~{R},3~{R},4~{S},5~{R})-5-(3-aminocarbonylpyridin-1-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate	non-polymer		666.4	1	Chemie (5ZV)

Sequence modifications

A: 53 - 474 (UniProt: R4X5L7)

PDB	External Database	Details
Gly 45	-	expression tag
Pro 46	-	expression tag
Leu 47	-	expression tag
Gly 48	-	expression tag
Ser 49	-	expression tag
Gly 50	-	expression tag
Arg 51	-	expression tag
Pro 52	-	expression tag

C: 102 - 377 (UniProt: P49662)

PDB	External Database	Details
Ser 98	-	expression tag
Gly 99	-	expression tag
Arg 100	-	expression tag
Pro 101	-	expression tag
Ala 258	Cys 258	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	98653.0
Non-Polymers*	Number of molecules	1
	Total formula weight	666.4
All*	Total formula weight	99319.5

*Water molecules are not included.