4GUG

1.62 Angstrom Crystal Structure of the Salmonella enterica 3-Dehydroquinate Dehydratase (aroD) E86A Mutant in Complex with Dehydroshikimate (Crystal Form #1)

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)	3-dehydroquinate dehydratase	polymer	276	30043.3	2	UniProt (P58687) Pfam (PF01487)	Salmonella enterica subsp. enterica serovar Typhimurium	3-dehydroquinase, Type I DHQase
2	C (A)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
3	D, E (A, B)	(4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid	non-polymer		172.1	2	Chemie (3DS)
4	F, G (A, B)	water	water		18.0	359	Chemie (HOH)

Sequence modifications

A, B: 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
Ala 86	Glu 86	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	60086.5
Non-Polymers*	Number of molecules	3
	Total formula weight	379.7
All*	Total formula weight	60466.3

*Water molecules are not included.