4OXN

Substrate-like binding mode of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Enoyl-[acyl-carrier-protein] reductase [NADH]	polymer	289	30726.1	2	UniProt (P0A5Y6) Pfam (PF13561) UniProt (by SIFTS) (P9WGR1)	Mycobacterium tuberculosis	NADH-dependent enoyl-ACP reductase
2	C, J (A, B)	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	non-polymer		663.4	2	Chemie (NAD)
3	D, K (A, B)	5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium	non-polymer		314.4	2	Chemie (1S5)
4	E, M (A, B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
5	F, G, H, I, N... (A, B)	3,6,9,12,15-pentaoxaoctadecan-17-amine	non-polymer		279.4	8	Chemie (2NV)
6	L (B)	4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID	non-polymer		238.3	1	Chemie (EPE)
7	R, S (A, B)	water	water		18.0	138	Chemie (HOH)

Sequence modifications

A, B: 1 - 269 (UniProt: P0A5Y6)

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	2
	Total formula weight	61452.3
Non-Polymers*	Number of molecules	15
	Total formula weight	4499.9
All*	Total formula weight	65952.2

*Water molecules are not included.