Structure of PDB 2r8a Chain A Binding Site BS02

Receptor Information
>2r8a Chain A (length=360) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGSGLGRAYSGEGAIADDAGNVSRNPALITMFDRPTFSAGAVYIDPDVNI
SGTSPSGRSLKADNIAPTAWVPNMHFVAPINDQFGWGASITSNYGLATEF
NDTYAGGSVGGTTDLETMNLNLSGAYRLNNAWSFGLGFNAVYARAKIERF
AGDLGQLVAGQIMQSPAGQTQQGQALAATANGIDSNTKTAHLNGNQWGFG
WNAGILYELDKNNRYALTYRSEVKIDFLTLNLPEMWEVSGYNRVDPQWAI
HYSLAYTSWSKDAYRIALGTTYYYDDNWTFRTGIAFDDSPVPAQNRSISI
PDQDRFWLSAGTTYAFNKDASVDVGVSYMHGQSVKINEGPYQFESEGKAW
LFGTNFNYAF
Ligand information
Ligand IDC8E
InChIInChI=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
InChIKeyFEOZZFHAVXYAMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(CCCCCCCC)CCOCCOCCOCCO
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCOCCOCCOCCOCCO
FormulaC16 H34 O5
Name(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE
ChEMBL
DrugBankDB04233
ZINCZINC000014881140
PDB chain2r8a Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2r8a From the Cover: Ligand-gated diffusion across the bacterial outer membrane.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		I52 S100 Y102 G103 A105 M390
Binding residue
(residue number reindexed from 1)		I44 S92 Y94 G95 A97 M329
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2r8a, PDBe:2r8a, PDBj:2r8a
PDBsum2r8a
PubMed21593406
UniProtP10384|FADL_ECOLI Long-chain fatty acid transport protein (Gene Name=fadL)

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