Structure of PDB 2glp Chain D Binding Site BS01

Receptor Information
>2glp Chain D (length=152) Species: 102617 (Helicobacter pylori SS1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNG
HFPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKV
KFRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAE
RE
Ligand information
Ligand IDBDE
InChIInChI=1S/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/b17-6+
InChIKeyPYVJEAZDEZTGIS-UBKPWBPPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1c(Br)cc(/C=N/NC(=O)c2cccnc2)c(O)c1Br
OpenEye OEToolkits 1.5.0c1cc(cnc1)C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br
ACDLabs 10.04O=C(N\N=C\c1cc(Br)c(O)c(Br)c1O)c2cccnc2
OpenEye OEToolkits 1.5.0c1cc(cnc1)C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br
CACTVS 3.341Oc1c(Br)cc(C=NNC(=O)c2cccnc2)c(O)c1Br
FormulaC13 H9 Br2 N3 O3
NameN'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE
ChEMBLCHEMBL514988
DrugBankDB07445
ZINCZINC000000711748
PDB chain2glp 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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PDB2glp Structural basis for catalytic and inhibitory mechanisms of beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ).
Resolution2.42 Å
Binding residue
(original residue number in PDB)		F59 I64
Binding residue
(residue number reindexed from 1)		F52 I57
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.01,Ki=9.7uM
BindingDB: IC50=39800nM
Enzymatic activity
Catalytic site (original residue number in PDB) H58 I64 G67 V68 E72
Catalytic site (residue number reindexed from 1) H51 I57 G60 V61 E65
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:2glp, PDBe:2glp, PDBj:2glp
PDBsum2glp
PubMed18093984
UniProtO25928|FABZ_HELPY 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ (Gene Name=fabZ)

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