5CPF

Compensation of the effect of isoleucine to alanine mutation by designed inhibition in the InhA enzyme

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	Enoyl-[acyl-carrier-protein] reductase [NADH]	polymer	289	30684.1	4	UniProt (P9WGR0) Pfam (PF13561) In PDB	Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)	NADH-dependent enoyl-ACP reductase
2	A, B, C, D	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	non-polymer		663.4	4	Chemie (NAD)
3	A, B, C, D	2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol	non-polymer		357.4	4	Chemie (53K)

Sequence modifications

A, B, C, D: 1 - 269 (UniProt: P9WGR0)

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
Ala 215	Ile 215	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	122736.2
Non-Polymers*	Number of molecules	8
	Total formula weight	4083.3
All*	Total formula weight	126819.5

*Water molecules are not included.