Structure of PDB 4j4t Chain A Binding Site BS02
Receptor Information
>4j4t Chain A (length=259) Species:
177416
(Francisella tularensis subsp. tularensis SCHU S4) [
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GFLAGKKILITGLLSNKSIAYGIAKAMHREGAELAFTYVGQFKDRVEKLC
AEFNPAAVLPCDVISDQEIKDLFVELGKVWDGLDAIVHSIAFAPRDQLEG
NFIDCVTREGFSIAHDISAYSFAALAKEGRSMMKNRNASMVALTYIGAEK
AMPSYNTMGVAKASLEATVRYTALALGEDGIKVNAVSAGPIKTLAASGIS
NFKKMLDYNAMVSPLKKNVDIMEVGNTVAFLCSDMATGITGEVVHVDAGY
HCVSMGNVL
Ligand information
Ligand ID
1JU
InChI
InChI=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
InChIKey
GFWJMMLPXBFICR-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
c1cc2c(cc1Cn3cnc4c3cc5c(c4)CCCC5)OCO2
CACTVS 3.370
C1CCc2cc3n(Cc4ccc5OCOc5c4)cnc3cc2C1
ACDLabs 12.01
O1c2ccc(cc2OC1)Cn3c4cc5c(cc4nc3)CCCC5
Formula
C19 H18 N2 O2
Name
1-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole
ChEMBL
CHEMBL3398264
DrugBank
ZINC
ZINC000098207979
PDB chain
4j4t Chain A Residue 302 [
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Receptor-Ligand Complex Structure
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PDB
4j4t
Structural and biological evaluation of a novel series of benzimidazole inhibitors of Francisella tularensis enoyl-ACP reductase (FabI).
Resolution
2.34 Å
Binding residue
(original residue number in PDB)
A92 F93 L99 Y146 S155 Y156 M159 A196 F203 M206
Binding residue
(residue number reindexed from 1)
A91 F92 L98 Y145 S154 Y155 M158 A195 F202 M205
Annotation score
1
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
PDBsum
4j4t
PubMed
25677657
UniProt
Q5NGQ3
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