Structure of PDB 5ze6 Chain B Binding Site BS01

Receptor Information
>5ze6 Chain B (length=313) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPM
IAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMRRGKATAN
AAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQL
MNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYG
RYLGTAFQLIDDLLDYKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTA
IEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWR
EALIGLAHIAVQR
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 B 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)		T80 L81 D84 D113 Y116 E146
Binding residue
(residue number reindexed from 1)		T80 L81 D84 D113 Y116 E146
Annotation score1
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

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Molecular Function
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Biological Process
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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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