Structure of PDB 5ze6 Chain C Binding Site BS01

Receptor Information
>5ze6 Chain C (length=297) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPM
IAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESFGNAASVLVG
DFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEMR
VIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLD
YNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEA
MNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQR
Ligand information
Ligand IDHJX
InChIInChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-25-19-16-14-15-18(22)20(19)21(23)24/h14-16,22H,2-13,17H2,1H3,(H,23,24)
InChIKeyCOUQHIRIFUVLDU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCOc1cccc(c1C(=O)O)O
CACTVS 3.370CCCCCCCCCCCCCCOc1cccc(O)c1C(O)=O
ACDLabs 12.01O=C(O)c1c(O)cccc1OCCCCCCCCCCCCCC
FormulaC21 H34 O4
Name2-hydroxy-6-(tetradecyloxy)benzoic acid;
BPH-981
ChEMBLCHEMBL418973
DrugBank
ZINCZINC000014115416
PDB chain5ze6 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ze6 Discovery of Lipophilic Bisphosphonates That Target Bacterial Cell Wall and Quinone Biosynthesis.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D113 Y116
Binding residue
(residue number reindexed from 1)		D101 Y104
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.35,IC50~450uM
Enzymatic activity
Enzyme Commision number 2.5.1.90: all-trans-octaprenyl-diphosphate synthase.
Gene Ontology
Molecular Function
GO:0004659 prenyltransferase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0106350 octaprenyl pyrophosphate synthase activity
Biological Process
GO:0006744 ubiquinone biosynthetic process
GO:0008299 isoprenoid biosynthetic process
GO:0016094 polyprenol biosynthetic process
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ze6, PDBe:5ze6, PDBj:5ze6
PDBsum5ze6
PubMed30730737
UniProtP0AD57|ISPB_ECOLI Octaprenyl diphosphate synthase (Gene Name=ispB)

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