Structure of PDB 3doz Chain C Binding Site BS01

Receptor Information
>3doz Chain C (length=151) Species: 210 (Helicobacter pylori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGH
FPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVK
FRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAER
E
Ligand information
Ligand ID3BE
InChIInChI=1S/C14H9Br3N2O3/c15-9-3-1-2-7(4-9)14(22)19-18-6-8-5-10(16)13(21)11(17)12(8)20/h1-6,20-21H,(H,19,22)/b18-6+
InChIKeyVOWXAXNVAGLOGM-NGYBGAFCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1c(Br)cc(C=NNC(=O)c2cccc(Br)c2)c(O)c1Br
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Br)C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Br)C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br
ACDLabs 10.04Brc1cc(c(O)c(Br)c1O)\C=N\NC(=O)c2cccc(Br)c2
CACTVS 3.341Oc1c(Br)cc(/C=N/NC(=O)c2cccc(Br)c2)c(O)c1Br
FormulaC14 H9 Br3 N2 O3
Name3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
ChEMBLCHEMBL522157
DrugBankDB07044
ZINCZINC000009668311
PDB chain3doz Chain C Residue 162 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3doz Discovering potent inhibitors against the beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Helicobacter pylori: structure-based design, synthesis, bioassay, and crystal structure determination.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		P22 H23 K97 I98 V99 R158
Binding residue
(residue number reindexed from 1)		P14 H15 K89 I90 V91 R150
Annotation score1
Binding affinityMOAD: ic50=1.98uM
Enzymatic activity
Catalytic site (original residue number in PDB) H58 I64 G67 V68 E72
Catalytic site (residue number reindexed from 1) H50 I56 G59 V60 E64
Enzyme Commision number 4.2.1.59: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0019171 (3R)-hydroxyacyl-[acyl-carrier-protein] dehydratase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0009245 lipid A biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3doz, PDBe:3doz, PDBj:3doz
PDBsum3doz
PubMed19309082
UniProtQ5G940

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