5ESU

Crystal Structure of M. tuberculosis MenD bound to Mg2+ and Covalent Intermediate II (a ThDP + de-carboxylated 2-oxoglutarate + Isochorismate adduct)

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)	2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase	polymer	574	60068.9	4	UniProt (P9WK11) Pfam (PF02776)	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	SEPHCHC synthase,Menaquinone biosynthesis protein MenD
2	E, I, K (A, C, D)	MAGNESIUM ION	non-polymer		24.3	3	Chemie (MG)
3	F, G (A, B)	FORMIC ACID	non-polymer		46.0	2	Chemie (FMT)
4	H, L (C, D)	(1~{R},2~{S},5~{S},6~{S})-2-[(1~{S})-1-[3-[(4-azanylidene-2-methyl-1~{H}-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl (phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1,4-bis(oxidanyl)-4-oxidanylidene-butyl]-6-oxidanyl-5-(3-oxid anyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohex-3-ene-1-carboxylic acid	non-polymer		753.6	2	Chemie (TOI)
5	J, M (C, D)	BETA-MERCAPTOETHANOL	non-polymer		78.1	2	Chemie (BME)
6	N, O, P, Q (A, B, C, D)	water	water		18.0	600	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 554 (UniProt: P9WK11)

PDB	External Database	Details
Met -19	-	initiating methionine
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	240275.8
Non-Polymers*	Number of molecules	9
	Total formula weight	1828.4
All*	Total formula weight	242104.2

*Water molecules are not included.