3SDG

Ethionamide Boosters Part 2: Combining Bioisosteric Replacement and Structure-Based Drug Design to Solve Pharmacokinetic Issues in a Series of Potent 1,2,4-Oxadiazole EthR Inhibitors.

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	4,4,4-trifluoro-1-{4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one	non-polymer		360.4	1	Chemie (3SE)
3		water	water		18.0	37	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	1
	Total formula weight	360.4
All*	Total formula weight	26313.4

*Water molecules are not included.