Structure of PDB 3uic Chain O Binding Site BS02

Receptor Information
>3uic Chain O (length=256) Species: 119856 (Francisella tularensis subsp. tularensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFLAGKKILITGLLSNKSIAYGIAKAMHREGAELAFTYVGQFKDRVEKLC
AEFNPAAVLPCDVISDQEIKDLFVELGKVWDGLDAIVHSIAFAPRDQLEG
NFIDCVTREGFSIAHDISAYSFAALAKEGRSMMKNRNASMVALTYIGAEK
AMPSYNTMGVAKASLEATVRYTALALGEDGIKVNAVSAGPIKTLAASGIS
NFKKMLDYNAMVSPLKKNVDIMEVGNTVAFLCSDMATGITGEVVHVDAGY
HCVSMG
Ligand information
Ligand ID09T
InChIInChI=1S/C16H14Cl2N2/c1-10-5-15-16(6-11(10)2)20(9-19-15)8-12-3-4-13(17)14(18)7-12/h3-7,9H,8H2,1-2H3
InChIKeyPCJBTWVYIQBUCM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1cc2c(cc1C)n(cn2)Cc3ccc(c(c3)Cl)Cl
CACTVS 3.370Cc1cc2ncn(Cc3ccc(Cl)c(Cl)c3)c2cc1C
ACDLabs 12.01Clc1ccc(cc1Cl)Cn2c3cc(c(cc3nc2)C)C
FormulaC16 H14 Cl2 N2
Name1-(3,4-dichlorobenzyl)-5,6-dimethyl-1H-benzimidazole
ChEMBLCHEMBL1945507
DrugBank
ZINCZINC000004747684
PDB chain3uic Chain O Residue 262 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uic Structural and enzymatic analyses reveal the binding mode of a novel series of Francisella tularensis enoyl reductase (FabI) inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L99 Y146 S155 Y156 A196 I200 F203 M206
Binding residue
(residue number reindexed from 1)		L98 Y145 S154 Y155 A195 I199 F202 M205
Annotation score1
Binding affinityBindingDB: Ki=360nM
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:3uic, PDBe:3uic, PDBj:3uic
PDBsum3uic
PubMed22642319
UniProtQ5NGQ3

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