4DW6

Novel N-phenyl-phenoxyacetamide derivatives as potential EthR inhibitors and ethionamide boosters. Discovery and optimization using High-Throughput Synthesis.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	HTH-type transcriptional regulator EthR	polymer	236	25953.1	1	UniProt (P96222) Pfam (PF00440) Pfam (PF21313) UniProt (by SIFTS) (P9WMC1) In PDB	Mycobacterium tuberculosis
2	A	N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenoxy)acetamide	non-polymer		390.5	1	Chemie (0MN)
3	A	AMMONIUM ION	non-polymer		18.0	1	Chemie (NH4)
4	A	GLYCEROL	non-polymer		92.1	3	Chemie (GOL)
5		water	water		18.0	48	Chemie (HOH)

Sequence modifications

A: 1 - 216 (UniProt: P96222)

PDB	External Database	Details
Met -19	-	expression tag
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	1
	Total formula weight	25953.1
Non-Polymers*	Number of molecules	5
	Total formula weight	684.8
All*	Total formula weight	26637.9

*Water molecules are not included.