5F91

Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator (N-(5-(azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide)

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 (A, B, C, D)	Fumarate hydratase class II	polymer	495	52619.3	4	UniProt (P9WN92) Pfam (PF00206) Pfam (PF10415) UniProt (by SIFTS) (P9WN93)	Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)	Fumarase C
2	E, K (A, C)	~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide	non-polymer		470.5	2	Chemie (5WJ)
3	F, H, I, J, L (A, B, D)	CHLORIDE ION	non-polymer		35.5	5	Chemie (CL)
4	G (B)	FORMIC ACID	non-polymer		46.0	1	Chemie (FMT)
5	M, N, O, P (A, B, C, D)	water	water		18.0	1549	Chemie (HOH)

Sequence modifications

A, B, C, D: 2 - 474 (UniProt: P9WN92)

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

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	210477.4
Non-Polymers*	Number of molecules	8
	Total formula weight	1164.4
All*	Total formula weight	211641.7

*Water molecules are not included.