Structure of PDB 3doy Chain C Binding Site BS01

Receptor Information
>3doy Chain C (length=150) Species: 210 (Helicobacter pylori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGH
FPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVK
FRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAER
Ligand information
Ligand ID2BE
InChIInChI=1S/C14H9Br2ClN2O3/c15-10-5-8(12(20)11(16)13(10)21)6-18-19-14(22)7-1-3-9(17)4-2-7/h1-6,20-21H,(H,19,22)/b18-6+
InChIKeyZDMUFSJTENTNDA-NGYBGAFCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br)Cl
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br)Cl
ACDLabs 10.04Brc1cc(c(O)c(Br)c1O)\C=N\NC(=O)c2ccc(Cl)cc2
CACTVS 3.341Oc1c(Br)cc(C=NNC(=O)c2ccc(Cl)cc2)c(O)c1Br
CACTVS 3.341Oc1c(Br)cc(/C=N/NC(=O)c2ccc(Cl)cc2)c(O)c1Br
FormulaC14 H9 Br2 Cl N2 O3
Name4-chloro-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
ChEMBLCHEMBL474024
DrugBankDB06950
ZINCZINC000040913559
PDB chain3doy Chain C Residue 3002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3doy Discovering potent inhibitors against the beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Helicobacter pylori: structure-based design, synthesis, bioassay, and crystal structure determination.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		P22 H23 I98 V99 F101 R158
Binding residue
(residue number reindexed from 1)		P14 H15 I90 V91 F93 R150
Annotation score1
Binding affinityMOAD: ic50=1.52uM
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:3doy, PDBe:3doy, PDBj:3doy
PDBsum3doy
PubMed19309082
UniProtQ5G940

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