4OXK

Multiple binding modes of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP reductase InhA within a tetramer

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)	Enoyl-[acyl-carrier-protein] reductase [NADH]	polymer	289	30726.1	4	UniProt (P0A5Y6) Pfam (PF13561) UniProt (by SIFTS) (P9WGR1)	Mycobacterium tuberculosis	NADH-dependent enoyl-ACP reductase
2	E, G, K, M (A, B, C, D)	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	non-polymer		663.4	4	Chemie (NAD)
3	F, H, L, N (A, B, C, D)	5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium	non-polymer		314.4	4	Chemie (1S5)
4	I, J (B)	3,6,9,12,15-pentaoxaoctadecan-17-amine	non-polymer		279.4	2	Chemie (2NV)
5	O, P, Q, R (A, B, C, D)	water	water		18.0	489	Chemie (HOH)

Sequence modifications

A, B, C, D: 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	4
	Total formula weight	122904.5
Non-Polymers*	Number of molecules	10
	Total formula weight	4470.1
All*	Total formula weight	127374.7

*Water molecules are not included.