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Structure of PDB 3dp3 Chain C Binding Site BS01

Receptor Information >3dp3 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 ID 4BB InChI InChI=1S/C18H18Br2N2O3/c1-18(2,3)12-6-4-10(5-7-12)17(25)22-21-9-11-8-13(19)16(24)14(20)15(11)23/h4-9,23-24H,1-3H3,(H,22,25)/b21-9+ InChIKey FVJUELRQTOWYRY-ZVBGSRNCSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)c1ccc(cc1)C(=O)N/N=C/c2cc(c(c(c2O)Br)O)Br CACTVS 3.341 CC(C)(C)c1ccc(cc1)C(=O)N\N=C\c2cc(Br)c(O)c(Br)c2O CACTVS 3.341 CC(C)(C)c1ccc(cc1)C(=O)NN=Cc2cc(Br)c(O)c(Br)c2O ACDLabs 10.04 Brc1cc(c(O)c(Br)c1O)\C=N\NC(=O)c2ccc(cc2)C(C)(C)C OpenEye OEToolkits 1.5.0 CC(C)(C)c1ccc(cc1)C(=O)NN=Cc2cc(c(c(c2O)Br)O)Br Formula C18 H18 Br2 N2 O3 Name 4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide ChEMBL CHEMBL492320 DrugBank DB07097 ZINC ZINC000040952223 PDB chain 3dp3 Chain C Residue 162 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 3dp3 Discovering potent inhibitors against the beta-hydroxyacyl-acyl carrier protein dehydratase (FabZ) of Helicobacter pylori: structure-based design, synthesis, bioassay, and crystal structure determination. Resolution 2.3 Å Binding residue (original residue number in PDB) L21 P22 H23 G79 V99 R158 Binding residue (residue number reindexed from 1) L13 P14 H15 G71 V91 R150 Annotation score 1 Binding affinity MOAD: 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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