Structure of PDB 3bs0 Chain B Binding Site BS01

Receptor Information

>3bs0 Chain B (length=414) Species: 351746 (Pseudomonas putida F1)

DLEGYGAISRAMGGTSSSYYTGNAALISNPATLSFAPDGNQFELGLDVVT
TDIKVHDSHGAEAKSSTGPYVGPQLSYVAQLDDWRFGAGLFVSSGLGTEY
GSKSFLSQTENGIQTSFDNSSRLIVLRAPIGFSYQATSKLTFGASVDLVW
TSLNLELLLPSSQVGALTAQGNLSGGLVPSLAGFVGTGGAAHFSLSRNST
AGGAVDAVGWGGRLGLTYKLTDNTVLGAMYNFKTSVGDLEGKATLSAISG
DGAVLPLDGDIRVKNFEMPASLTLGLAHQFNERWVVAADIKRAYWGDVMD
MNVAFISQLGGIDVALPHRYQDITVASIGTAYKYNNDLTLRAGYSYAQLI
LPVIPAYLKRHVTFGGEYDFDKDSRINLAISFGLRERVQTTEMLRQSHSQ
INAVVSYSKNFHHH

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: 3bs0 Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3bs0 Outer-membrane transport of aromatic hydrocarbons as a first step in biodegradation.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): A191 G195
• Binding residue (residue number reindexed from 1): A182 G186
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0015483 long-chain fatty acid transporting porin activity

Biological Process

• GO:0015909 long-chain fatty acid transport

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:3bs0, PDBe:3bs0, PDBj:3bs0
• PDBsum: 3bs0
• PubMed: 18559855
• UniProt: A5W4F4