Structure of PDB 5dl8 Chain B Binding Site BS01

Receptor Information

>5dl8 Chain B (length=391) Species: 557600 (Acinetobacter baumannii AB307-0294)

NPNQQTEDEWKFTLKNAYINRDFDNDALKDTGSWSQAASLFYKSKMHDTP
LVIADKPITIGADASVQYAVRLSSDKHVADTVLPFNKETQSQASDYLKYG
ATLKLGYDKTLLSVGELWLDLPVTAVDASRQLLTSYWGTNLKSQLSDQLY
AEIGRVEKVSPRNEEDFKKFSFTANGITKESDGLNYIDLRYQFTPSLKGE
YYFGNLEDLYNKHYVGLEHTWKQPTFALTSKFKYFNAKDDGNTFDIDAEN
IGLLETVKVKNHTFGLGYQQIIGESAYPLPDGFLPETYFINWNATGFFKE
DEKSYHVMYGYDFKDYIPGLNAMVKYVYGHDFKAANGEKNHETESNVILN
YAFQQPLLKGFALQYIRIDYNVKHGNDFGEDRLFVNYTKKF

Ligand information

• Ligand ID: C8E
• InChI: InChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3
• InChIKey: FEOZZFHAVXYAMB-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O(CCCCCCCC)CCOCCOCCOCCO
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: CCCCCCCCOCCOCCOCCOCCO
• Formula: C16 H34 O5
• Name: (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE
• DrugBank: DB04233
• ZINC: ZINC000014881140
• PDB chain: 5dl8 Chain B Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5dl8 Structural Insights into Outer Membrane Permeability of Acinetobacter baumannii.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): T195 S197 H220
• Binding residue (residue number reindexed from 1): T194 S196 H219
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0015288 porin activity
• GO:0046872 metal ion binding

Biological Process

• GO:0055085 transmembrane transport

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:5dl8, PDBe:5dl8, PDBj:5dl8
• PDBsum: 5dl8
• PubMed: 26805524
• UniProt: A0A0D5YI36