4HYP

Pyrrolopyrimidine inhibitors of dna gyrase b and topoisomerase iv, part i: structure guided discovery and optimization of dual targeting agents with potent, broad-spectrum enzymatic activity.

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)	DNA gyrase subunit B	polymer	215	23850.8	4	UniProt (P0AES6) Pfam (PF02518)	Escherichia coli
2	E, G, I, K (A, B, C, D)	N-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]cyclopropanecarboxamide	non-polymer		363.4	4	Chemie (1A1)
3	F, H, J, L (A, B, C, D)	MAGNESIUM ION	non-polymer		24.3	4	Chemie (MG)
4	M, N, O, P (A, B, C, D)	water	water		18.0	375	Chemie (HOH)

Sequence modifications

A, B, C, D: 15 - 224 (UniProt: P0AES6)

PDB	External Database	Details
Met 14	-	expression tag
Leu 225	-	expression tag
Glu 226	-	expression tag
His 227	-	expression tag
His 228	-	expression tag
His 229	-	expression tag
His 230	-	expression tag
His 231	-	expression tag
His 232	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	95403.1
Non-Polymers*	Number of molecules	8
	Total formula weight	1550.8
All*	Total formula weight	96953.9

*Water molecules are not included.