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BioLiP

Structure of PDB 4j3f Chain A Binding Site BS01

Receptor Information
>4j3f Chain A (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 ID1JT
InChIInChI=1S/C20H22N2O/c1-14-9-15(7-8-20(14)23-2)12-22-13-21-18-10-16-5-3-4-6-17(16)11-19(18)22/h7-11,13H,3-6,12H2,1-2H3
InChIKeyBBFOREFQNPCWBB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n3c1c(cc2c(c1)CCCC2)n(c3)Cc4ccc(OC)c(c4)C
CACTVS 3.370COc1ccc(Cn2cnc3cc4CCCCc4cc23)cc1C
OpenEye OEToolkits 1.7.6Cc1cc(ccc1OC)Cn2cnc3c2cc4c(c3)CCCC4
FormulaC20 H22 N2 O
Name1-(4-methoxy-3-methylbenzyl)-5,6,7,8-tetrahydro-1H-naphtho[2,3-d]imidazole
ChEMBLCHEMBL3398262
DrugBank
ZINCZINC000098207978
PDB chain4j3f Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4j3f Structural and biological evaluation of a novel series of benzimidazole inhibitors of Francisella tularensis enoyl-ACP reductase (FabI).
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Y146 P154 Y156 A196 F203 M206
Binding residue
(residue number reindexed from 1)		Y145 P153 Y155 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

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External links

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