6BUV

Structure of Mycobacterium tuberculosis NadD in complex with inhibitor [(1~{R},2~{R},5~{S})-5-methyl-2-propan-2-yl-cyclohexyl] 2-[3-methyl-2-(phenoxymethyl)benzimidazol-1-yl]ethanoate

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)	nicotinate mononucleotide adenylyltransferase NadD	polymer	201	22352.3	2	UniProt (P9WJJ5) Pfam (PF01467)	Mycobacterium tuberculosis	Deamido-NAD(+) diphosphorylase, Deamido-NAD(+) pyrophosphorylase, Nicotinate mononucleotide adenylyltransferase, NaMN adenylyltransferase
2	C (A)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
3	D, E, F, H, I (A, B)	CHLORIDE ION	non-polymer		35.5	5	Chemie (CL)
4	G (B)	1-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium	non-polymer		435.6	1	Chemie (E9A)
5	J, K (A, B)	water	water		18.0	296	Chemie (HOH)

Sequence modifications

A, B: 0 - 8 (PDB: 6BUV)
A, B: 9 - 200 (UniProt: P9WJJ5)

PDB	External Database	Details
Arg 196	Cys 188	engineered mutation
Thr 200	Cys 192	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	44704.6
Non-Polymers*	Number of molecules	7
	Total formula weight	635.8
All*	Total formula weight	45340.4

*Water molecules are not included.