6V3M

Crystal structure of 2C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (IspF) Burkholderia pseudomallei in compomplex with ligand HGN-0961 (BSI110840)

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 (A, B, C)	2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase	polymer	183	19487.1	3	UniProt (Q3JRA0) Pfam (PF02542)	Burkholderia pseudomallei (strain 1710b)	MECPS
2	D, J, O (A, B, C)	ZINC ION	non-polymer		65.4	3	Chemie (ZN)
3	E, K, P (A, B, C)	5-{[(propan-2-yl)carbamoyl]amino}-1,3,4-thiadiazole-2-sulfonamide	non-polymer		265.3	3	Chemie (QOG)
4	F, G, L, M, Q (A, B, C)	DIMETHYL SULFOXIDE	non-polymer		78.1	5	Chemie (DMS)
5	H, N, R (A, B, C)	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
6	I (A)	D-MALATE	non-polymer		134.1	1	Chemie (MLT)
7	S, T, U (A, B, C)	water	water		18.0	465	Chemie (HOH)

Sequence modifications

A, B, C: 1 - 162 (UniProt: Q3JRA0)

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

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	58461.3
Non-Polymers*	Number of molecules	15
	Total formula weight	1703.1
All*	Total formula weight	60164.4

*Water molecules are not included.