9S5X

Crystal structure of Neisseria gonorrhoeae FabI in complex with NADH and (E)-3-((2R,3S)-3-hydroxy-2-methyl-4-oxo-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide

This is a non-PDB format compatible entry.

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)	Enoyl-[acyl-carrier-protein] reductase [NADH]	polymer	281	30062.1	2	UniProt (Q5F696) Pfam (PF13561)	Neisseria gonorrhoeae
2	C, E (A, B)	(~{E})-~{N}-methyl-~{N}-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(2~{R},3~{S})-2-methyl-3-oxidanyl-4-oxidanylidene-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]prop-2-enamide	non-polymer		420.5	2	Chemie (A1H1H)
3	D, F (A, B)	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	non-polymer		663.4	2	Chemie (NAD)
4	G, H (A, B)	water	water		18.0	412	Chemie (HOH)

Sequence modifications

A, B: 4 - 263 (UniProt: Q5F696)

PDB	External Database	Details
Met -17	-	initiating methionine
His -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
Ser -10	-	expression tag
Ser -9	-	expression tag
Gly -8	-	expression tag
Val -7	-	expression tag
Asp -6	-	expression tag
Leu -5	-	expression tag
Gly -4	-	expression tag
Thr -3	-	expression tag
Glu -2	-	expression tag
Asn -1	-	expression tag
Leu 0	-	expression tag
Tyr 1	-	expression tag
Phe 2	-	expression tag
Gln 3	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	60124.3
Non-Polymers*	Number of molecules	4
	Total formula weight	2167.8
All*	Total formula weight	62292.0

*Water molecules are not included.