Structure of PDB 2glm Chain B Binding Site BS01

Receptor Information
>2glm Chain B (length=151) Species: 102617 (Helicobacter pylori SS1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGH
FPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVK
FRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAER
E
Ligand information
Ligand IDSCB
InChIInChI=1S/C24H19ClN2O5S/c1-31-12-11-27-22(28)21(33-24(27)26-16-5-3-2-4-6-16)14-17-8-10-20(32-17)15-7-9-19(25)18(13-15)23(29)30/h2-10,13-14H,11-12H2,1H3,(H,29,30)/b21-14+,26-24-
InChIKeyBLYOIVXXTIAFFL-QPVYCHHJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COCCN1C(=O)C(SC1=Nc2ccccc2)=Cc3oc(cc3)c4ccc(Cl)c(c4)C(O)=O
CACTVS 3.341COCCN1C(=O)\C(SC1=Nc2ccccc2)=C/c3oc(cc3)c4ccc(Cl)c(c4)C(O)=O
OpenEye OEToolkits 1.5.0COCCN1C(=O)C(=Cc2ccc(o2)c3ccc(c(c3)C(=O)O)Cl)SC1=Nc4ccccc4
ACDLabs 10.04Clc1ccc(cc1C(=O)O)c2oc(cc2)/C=C4/S/C(=N\c3ccccc3)N(C4=O)CCOC
FormulaC24 H19 Cl N2 O5 S
Name2-CHLORO-5-(5-{(E)-[(2Z)-3-(2-METHOXYETHYL)-4-OXO-2-(PHENYLIMINO)-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}-2-FURYL)BENZOIC ACID
ChEMBL
DrugBank
ZINCZINC000008400586
PDB chain2glm Chain A Residue 3001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2glm Structural basis for catalytic and inhibitory mechanisms of beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ).
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I98 Y100 F101 R158
Binding residue
(residue number reindexed from 1)		I90 Y92 F93 R150
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.37,Ki=4.3uM
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2glm, PDBe:2glm, PDBj:2glm
PDBsum2glm
PubMed18093984
UniProtO25928|FABZ_HELPY 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ (Gene Name=fabZ)

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