Structure of PDB 4zjb Chain A Binding Site BS01

Receptor Information

>4zjb Chain A (length=150) Species: 210 (Helicobacter pylori)

QSQFFIEHILQILPHRYPMLLVDRITELQANQKIVAYKNITFNEDVFNGH
FPNKPIFPGVLIVEGMAQSGGFLAFTSLWGFDPEIAKTKIVYFMTIDKVK
FRIPVTPGDRLEYHLEVLKHKGMIWQVGGTAQVDGKVVAEAELKAMIAER

Ligand information

• Ligand ID: PNS
• InChI: InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
• InChIKey: JDMUPRLRUUMCTL-VIFPVBQESA-N
• SMILES:
  CACTVS 3.341: CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
  ACDLabs 10.04: O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
  OpenEye OEToolkits 1.5.0: CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
  OpenEye OEToolkits 1.5.0: CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
  CACTVS 3.341: CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
• Formula: C11 H23 N2 O7 P S
• Name: 4'-PHOSPHOPANTETHEINE
• DrugBank: DB03912
• PDB chain: 4zjb Chain G Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4zjb Crystal structure of FabZ-ACP complex reveals a dynamic seesaw-like catalytic mechanism of dehydratase in fatty acid biosynthesis.
• Resolution: 2.55 Å
• Binding residue (original residue number in PDB): G67 F109 R110
• Binding residue (residue number reindexed from 1): G59 F101 R102
• Annotation score: 1

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

External links

• PDB: RCSB:4zjb, PDBe:4zjb, PDBj:4zjb
• PDBsum: 4zjb
• PubMed: 27874013
• UniProt: Q5G940