3S42

Crystal Structure of the 3-Dehydroquinate Dehydratase (aroD) from Salmonella enterica Typhimurium LT2 with Malonate and Boric Acid at the Active Site

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (B, A)	3-dehydroquinate dehydratase	polymer	276	30101.3	2	UniProt (P58687) Pfam (PF01487)	Salmonella enterica subsp. enterica serovar Typhimurium	3-dehydroquinase, Type I DHQase
2	C, J (B, A)	MALONIC ACID	non-polymer		104.1	2	Chemie (MLA)
3	D, E, F, I, K... (B, A)	DIMETHYL SULFOXIDE	non-polymer		78.1	6	Chemie (DMS)
4	G (B)	NICKEL (II) ION	non-polymer		58.7	1	Chemie (NI)
5	H (B)	IMIDAZOLE	non-polymer		69.1	1	Chemie (IMD)
6	M (A)	BORIC ACID	non-polymer		61.8	1	Chemie (BO3)
7	N, O (B, A)	water	water		18.0	563	Chemie (HOH)

Sequence modifications

B, A: 1 - 252 (UniProt: P58687)

PDB	External Database	Details
Met -23	-	expression tag
His -22	-	expression tag
His -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
Ser -16	-	expression tag
Ser -15	-	expression tag
Gly -14	-	expression tag
Val -13	-	expression tag
Asp -12	-	expression tag
Leu -11	-	expression tag
Gly -10	-	expression tag
Thr -9	-	expression tag
Glu -8	-	expression tag
Asn -7	-	expression tag
Leu -6	-	expression tag
Tyr -5	-	expression tag
Phe -4	-	expression tag
Gln -3	-	expression tag
Ser -2	-	expression tag
Asn -1	-	expression tag
Ala 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	60202.6
Non-Polymers*	Number of molecules	11
	Total formula weight	866.5
All*	Total formula weight	61069.1

*Water molecules are not included.