Structure of PDB 4j1n Chain B Binding Site BS02

Receptor Information
>4j1n Chain B (length=258) 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
HCVSMGNV
Ligand information
Ligand ID1JN
InChIInChI=1S/C19H20N2O/c1-13-8-14(6-7-19(13)22-2)11-21-12-20-17-9-15-4-3-5-16(15)10-18(17)21/h6-10,12H,3-5,11H2,1-2H3
InChIKeyRDNGFVHIBLMLSY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(ccc1OC)Cn2cnc3c2cc4c(c3)CCC4
ACDLabs 12.01n3c1c(cc2c(c1)CCC2)n(c3)Cc4ccc(OC)c(c4)C
CACTVS 3.370COc1ccc(Cn2cnc3cc4CCCc4cc23)cc1C
FormulaC19 H20 N2 O
Name1-(4-methoxy-3-methylbenzyl)-1,5,6,7-tetrahydroindeno[5,6-d]imidazole
ChEMBLCHEMBL3398261
DrugBank
ZINCZINC000098207976
PDB chain4j1n 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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PDB4j1n Structural and biological evaluation of a novel series of benzimidazole inhibitors of Francisella tularensis enoyl-ACP reductase (FabI).
Resolution2.45 Å
Binding residue
(original residue number in PDB)		Y146 Y156 M159 A196 I200 F203 M206
Binding residue
(residue number reindexed from 1)		Y145 Y155 M158 A195 I199 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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Molecular Function
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Biological Process
External links
PDB RCSB:4j1n, PDBe:4j1n, PDBj:4j1n
PDBsum4j1n
PubMed25677657
UniProtQ5NGQ3

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