Structure of PDB 7umw Chain A Binding Site BS02

Receptor Information

>7umw Chain A (length=259) Species: 511145 (Escherichia coli str. K-12 substr. MG1655) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MGFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEE
FAAQLGSDIVLQCDVAEDASIDTMFAELGKVWPKFDGFVHSIGFAPGDQL
DGDYVNAVTREGFKIAHDISSYSFVAMAKACRSMLNPGSALLTLSYLGAE
RAIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIRTLAASGI
KDFRKMLAHCEAVTPIRRTVTIEDVGNSAAFLCSDLSAGISGEVVHVDGG
FSIAAMNEL

Ligand information

Ligand ID

NUC

InChI

InChI=1S/C23H24N4O3/c1-14-17-5-3-4-6-19(17)30-20(14)13-27(2)21(28)10-7-15-11-16-8-9-18(24)23(29)26-22(16)25-12-15/h3-7,10-12,18H,8-9,13,24H2,1-2H3,(H,25,26,29)/b10-7+/t18-/m0/s1

InChIKey

ZWQNEFFHBSGFHV-HKMNZKMDSA-N

SMILES

Software	SMILES
ACDLabs 12.01	NC1CCc2cc(cnc2NC1=O)/C=C/C(=O)N(C)Cc1oc2ccccc2c1C
CACTVS 3.385	CN(Cc1oc2ccccc2c1C)C(=O)C=Cc3cnc4NC(=O)[CH](N)CCc4c3
OpenEye OEToolkits 2.0.7	Cc1c2ccccc2oc1CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)C(CC4)N
CACTVS 3.385	CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c3cnc4NC(=O)[C@@H](N)CCc4c3
OpenEye OEToolkits 2.0.7	Cc1c2ccccc2oc1CN(C)C(=O)/C=C/c3cc4c(nc3)NC(=O)[C@H](CC4)N

Formula

C23 H24 N4 O3

Name

(2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide

ChEMBL

DrugBank

ZINC

PDB chain

7umw Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7umw An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections
Resolution	1.54 Å
Binding residue (original residue number in PDB)	F94 A95 L100 Y146 N155 Y156 A196 S198 I200 F203 M206
Binding residue (residue number reindexed from 1)	F94 A95 L100 Y146 N155 Y156 A196 S198 I200 F203 M206
Annotation score	1

Enzymatic activity

Enzyme Commision number

1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).

Gene Ontology

	Molecular Function
GO:0004318	enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0005515	protein binding
GO:0016491	oxidoreductase activity
GO:0042802	identical protein binding
GO:0070404	NADH binding

	Biological Process
GO:0006633	fatty acid biosynthetic process
GO:0008610	lipid biosynthetic process
GO:0009102	biotin biosynthetic process
GO:0030497	fatty acid elongation
GO:0046677	response to antibiotic
GO:0051289	protein homotetramerization

	Cellular Component
GO:0005829	cytosol
GO:0016020	membrane
GO:0032991	protein-containing complex
GO:1902494	catalytic complex

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Cellular Component

External links

PDB	RCSB:7umw, PDBe:7umw, PDBj:7umw
PDBsum	7umw
PubMed	36188352
UniProt	P0AEK4\|FABI_ECOLI Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Gene Name=fabI)

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