5UGS

Crystal structure of M. tuberculosis InhA inhibited by PT501

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, E... (A, B, E, G, C...)	Enoyl-[acyl-carrier-protein] reductase [NADH]	polymer	289	30726.1	6	UniProt (P9WGR1) Pfam (PF13561)	Mycobacterium tuberculosis	Enoyl-ACP reductase,FAS-II enoyl-ACP reductase,NADH-dependent 2-trans-enoyl-ACP reductase
2	BA, G, M, Q, S... (D, A, B, E, G...)	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	non-polymer		663.4	6	Chemie (NAD)
3	CA, H, I, N, R... (D, A, B, E, G...)	5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)phenol	non-polymer		321.4	7	Chemie (XT5)
4	AA, DA, J, K, L... (C, D, A, B, G)	CHLORIDE ION	non-polymer		35.5	10	Chemie (CL)
5	P (B)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
6	EA, FA, GA, HA, IA... (A, B, E, G, C...)	water	water		18.0	224	Chemie (HOH)

Sequence modifications

A, B, E, G, C, D: 1 - 269 (UniProt: P9WGR1)

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

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	184356.8
Non-Polymers*	Number of molecules	24
	Total formula weight	6607.7
All*	Total formula weight	190964.5

*Water molecules are not included.