4BGI

Crystal structure of InhA(S94A) mutant in complex with OH-141

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...	Enoyl-[acyl-carrier-protein] reductase [NADH]	polymer	281	30016.3	6	UniProt (P9WGR1) Pfam (PF13561) In PDB	Mycobacterium tuberculosis	Enoyl-ACP reductase,FAS-II enoyl-ACP reductase,NADH-dependent 2-trans-enoyl-ACP reductase
2	A, B, F	3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-(propan-2-yl)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododecan-6-yl]pyridine-2-carboxamide	non-polymer		528.6	3	Chemie (I4I)
3	C, D, E	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	non-polymer		663.4	3	Chemie (NAD)
4		water	water		18.0	470	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F: 2 - 269 (UniProt: P9WGR1)

PDB	External Database	Details
Met -3	-	initiating methionine
Asp -2	-	expression tag
Ile -1	-	expression tag
Glu 0	-	expression tag
Phe 1	-	expression tag
Ala 94	Ser 94	engineered mutation
Gly 270	-	expression tag
Ser 271	-	expression tag
His 272	-	expression tag
His 273	-	expression tag
His 274	-	expression tag
His 275	-	expression tag
His 276	-	expression tag
His 277	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	180097.9
Non-Polymers*	Number of molecules	6
	Total formula weight	3575.9
All*	Total formula weight	183673.8

*Water molecules are not included.