Structure of PDB 2r8a Chain B Binding Site BS01

Receptor Information

>2r8a Chain B (length=360) Species: 562 (Escherichia coli)

AGSGLGRAYSGEGAIADDAGNVSRNPALITMFDRPTFSAGAVYIDPDVNI
SGTSPSGRSLKADNIAPTAWVPNMHFVAPINDQFGWGASITSNYGLATEF
NDTYAGGSVGGTTDLETMNLNLSGAYRLNNAWSFGLGFNAVYARAKIERF
AGDLGQLVAGQIMQSPAGQTQQGQALAATANGIDSNTKTAHLNGNQWGFG
WNAGILYELDKNNRYALTYRSEVKIDFLTLNLPEMWEVSGYNRVDPQWAI
HYSLAYTSWSKDAYRIALGTTYYYDDNWTFRTGIAFDDSPVPAQNRSISI
PDQDRFWLSAGTTYAFNKDASVDVGVSYMHGQSVKINEGPYQFESEGKAW
LFGTNFNYAF

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: 2r8a Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2r8a From the Cover: Ligand-gated diffusion across the bacterial outer membrane.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): A96 S97 I98 L130 F146
• Binding residue (residue number reindexed from 1): A88 S89 I90 L122 F138
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0015483 long-chain fatty acid transporting porin activity
• GO:0022834 ligand-gated channel activity

Biological Process

• GO:0006869 lipid transport
• GO:0015909 long-chain fatty acid transport
• GO:0055085 transmembrane transport

Cellular Component

• GO:0009279 cell outer membrane

External links

• PDB: RCSB:2r8a, PDBe:2r8a, PDBj:2r8a
• PDBsum: 2r8a
• PubMed: 21593406
• UniProt: P10384|FADL_ECOLI Long-chain fatty acid transport protein (Gene Name=fadL)