5CG2

Crystal structure of E. coli FabI bound to the thiocarbamoylated benzodiazaborine inhibitor 35b.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Enoyl-[acyl-carrier-protein] reductase [NADH] FabI	polymer	305	32691.1	2	UniProt (P0AEK4) Pfam (PF13561) In PDB	Escherichia coli (strain K12)	ENR,NADH-dependent enoyl-ACP reductase
2	A, B	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	non-polymer		663.4	2	Chemie (NAD)
3	A, B	1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carbothioamide	non-polymer		205.0	2	Chemie (CJ3)
4		water	water		18.0	213	Chemie (HOH)

Sequence modifications

A, B: 1 - 262 (UniProt: P0AEK4)

PDB	External Database	Details
Met -42	-	expression tag
His -41	-	expression tag
His -40	-	expression tag
His -39	-	expression tag
His -38	-	expression tag
His -37	-	expression tag
His -36	-	expression tag
Ser -35	-	expression tag
Ser -34	-	expression tag
Gly -33	-	expression tag
Leu -32	-	expression tag
Val -31	-	expression tag
Pro -30	-	expression tag
Arg -29	-	expression tag
Gly -28	-	expression tag
Ser -27	-	expression tag
Gly -26	-	expression tag
Met -25	-	expression tag
Lys -24	-	expression tag
Glu -23	-	expression tag
Thr -22	-	expression tag
Ala -21	-	expression tag
Ala -20	-	expression tag
Ala -19	-	expression tag
Lys -18	-	expression tag
Phe -17	-	expression tag
Glu -16	-	expression tag
Arg -15	-	expression tag
Gln -14	-	expression tag
His -13	-	expression tag
Met -12	-	expression tag
Asp -11	-	expression tag
Ser -10	-	expression tag
Pro -9	-	expression tag
Asp -8	-	expression tag
Leu -7	-	expression tag
Gly -6	-	expression tag
Thr -5	-	expression tag
Asp -4	-	expression tag
Asp -3	-	expression tag
Asp -2	-	expression tag
Asp -1	-	expression tag
Lys 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	65382.3
Non-Polymers*	Number of molecules	4
	Total formula weight	1736.9
All*	Total formula weight	67119.2

*Water molecules are not included.