Structure of PDB 4j4t Chain B Binding Site BS02

Receptor Information
>4j4t Chain B (length=259) Species: 177416 (Francisella tularensis subsp. tularensis SCHU S4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFLAGKKILITGLLSNKSIAYGIAKAMHREGAELAFTYVGQFKDRVEKLC
AEFNPAAVLPCDVISDQEIKDLFVELGKVWDGLDAIVHSIAFAPRDQLEG
NFIDCVTREGFSIAHDISAYSFAALAKEGRSMMKNRNASMVALTYIGAEK
AMPSYNTMGVAKASLEATVRYTALALGEDGIKVNAVSAGPIKTLAASGIS
NFKKMLDYNAMVSPLKKNVDIMEVGNTVAFLCSDMATGITGEVVHVDAGY
HCVSMGNVL
Ligand information
Ligand ID1JU
InChIInChI=1S/C19H18N2O2/c1-2-4-15-9-17-16(8-14(15)3-1)20-11-21(17)10-13-5-6-18-19(7-13)23-12-22-18/h5-9,11H,1-4,10,12H2
InChIKeyGFWJMMLPXBFICR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cn3cnc4c3cc5c(c4)CCCC5)OCO2
CACTVS 3.370C1CCc2cc3n(Cc4ccc5OCOc5c4)cnc3cc2C1
ACDLabs 12.01O1c2ccc(cc2OC1)Cn3c4cc5c(cc4nc3)CCCC5
FormulaC19 H18 N2 O2
Name1-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole
ChEMBLCHEMBL3398264
DrugBank
ZINCZINC000098207979
PDB chain4j4t Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4j4t Structural and biological evaluation of a novel series of benzimidazole inhibitors of Francisella tularensis enoyl-ACP reductase (FabI).
Resolution2.34 Å
Binding residue
(original residue number in PDB)		A92 F93 L99 Y146 Y156 M159 A196 F203 M206
Binding residue
(residue number reindexed from 1)		A91 F92 L98 Y145 Y155 M158 A195 F202 M205
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) M28 A33 C51 N55 P56 A57 D117 T145 Y156 M159 K163 T194
Catalytic site (residue number reindexed from 1) M27 A32 C50 N54 P55 A56 D116 T144 Y155 M158 K162 T193
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006633 fatty acid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4j4t, PDBe:4j4t, PDBj:4j4t
PDBsum4j4t
PubMed25677657
UniProtQ5NGQ3

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