4BJH

Crystal Structure of the Aquifex Reactor Complex Formed by Dihydroorotase (H180A, H232A) with Dihydroorotate and Aspartate Transcarbamoylase with N-(phosphonacetyl)-L-aspartate (PALA)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	DIHYDROOROTASE	polymer	456	50301.9	1	UniProt (O66990) Pfam (PF01979) In PDB	AQUIFEX AEOLICUS	DHOASE
2	B	ASPARTATE CARBAMOYLTRANSFERASE	polymer	322	37143.4	1	UniProt (O66726) Pfam (PF02729) Pfam (PF00185) In PDB	AQUIFEX AEOLICUS	ASPARTATE TRANSCARBAMYLASE, ATCASE
3	A	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
4	A	(4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID	non-polymer		158.1	1	Chemie (DOR)
5	B	N-(PHOSPHONACETYL)-L-ASPARTIC ACID	non-polymer		255.1	1	Chemie (PAL)
6	B	PHOSPHATE ION	non-polymer		95.0	1	Chemie (PO4)
7	B	BARIUM ION	non-polymer		137.3	3	Chemie (BA)
8	B	1,2-ETHANEDIOL	non-polymer		62.1	12	Chemie (EDO)
9		water	water		18.0	445	Chemie (HOH)

Sequence modifications

A: 1 - 422 (UniProt: O66990)

PDB	External Database	Details
Met -33	-	expression tag
Arg -32	-	expression tag
Gly -31	-	expression tag
Ser -30	-	expression tag
His -29	-	expression tag
His -28	-	expression tag
His -27	-	expression tag
His -26	-	expression tag
His -25	-	expression tag
His -24	-	expression tag
Gly -23	-	expression tag
Met -22	-	expression tag
Ala -21	-	expression tag
Ser -20	-	expression tag
Met -19	-	expression tag
Thr -18	-	expression tag
Gly -17	-	expression tag
Gly -16	-	expression tag
Gln -15	-	expression tag
Gln -14	-	expression tag
Met -13	-	expression tag
Gly -12	-	expression tag
Arg -11	-	expression tag
Asp -10	-	expression tag
Leu -9	-	expression tag
Tyr -8	-	expression tag
Asp -7	-	expression tag
Asp -6	-	expression tag
Asp -5	-	expression tag
Asp -4	-	expression tag
Lys -3	-	expression tag
Asp -2	-	expression tag
Arg -1	-	expression tag
Trp 0	-	expression tag
Ala 180	His 180	engineered mutation
Ala 232	His 232	engineered mutation

B: 1 - 291 (UniProt: O66726)

PDB	External Database	Details
Met -30	-	expression tag
Arg -29	-	expression tag
Gly -28	-	expression tag
Ser -27	-	expression tag
His -26	-	expression tag
His -25	-	expression tag
His -24	-	expression tag
His -23	-	expression tag
His -22	-	expression tag
His -21	-	expression tag
Gly -20	-	expression tag
Met -19	-	expression tag
Ala -18	-	expression tag
Ser -17	-	expression tag
Met -16	-	expression tag
Thr -15	-	expression tag
Gly -14	-	expression tag
Gly -13	-	expression tag
Gln -12	-	expression tag
Gln -11	-	expression tag
Met -10	-	expression tag
Gly -9	-	expression tag
Arg -8	-	expression tag
Asp -7	-	expression tag
Leu -6	-	expression tag
Tyr -5	-	expression tag
Asp -4	-	expression tag
Asp -3	-	expression tag
Asp -2	-	expression tag
Asp -1	-	expression tag
Lys 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	87445.3
Non-Polymers*	Number of molecules	19
	Total formula weight	1730.4
All*	Total formula weight	89175.7

*Water molecules are not included.