Structure of PDB 3pgs Chain A Binding Site BS03

Receptor Information
>3pgs Chain A (length=427) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGGQLNEFSSSGLGRAYSGEGAIADDAGNVSRNPALITMFDRPTFSAGAV
YIDPDVNISGTSPSGRSLKADNIAPTAWVPNMHFVAPINDQFGWGASITS
NYGLATEFNDTYAGGSVGGTTDLETMNLNLSGAYRLNNAWSFGLGFNAVY
ARAKIERFAGDLGQLVAGQIMQSPAGQTQQGQALAATANGIDSNTKIAHL
NGNQWGFGWNAGILYELDKNNRYALTYRSEVKIDFKGNYSSDLNRAFNNY
GLPIPTATGGATQSGYLTLNLPEMWEVSGYNRVDPQWAIHYSLAYTSWSQ
FQQLKATSTSGDTLFQKHEGFKDAYRIALGTTYYYDDNWTFRTGIAFDDS
PVPAQNRSISIPDQDRFWLSAGTTYAFNKDASVDVGVSYMHGQSVKINEG
PYQFESEGKAWLFGTNFNYAFHHHHHH
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 chain3pgs Chain A Residue 438 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pgs From the Cover: Ligand-gated diffusion across the bacterial outer membrane.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A153 I155 N201 F235 N238 Y239 G265 L267 L269 N270 W298 F301
Binding residue
(residue number reindexed from 1)		A153 I155 N201 F235 N238 Y239 G265 L267 L269 N270 W298 F301
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:3pgs, PDBe:3pgs, PDBj:3pgs
PDBsum3pgs
PubMed21593406
UniProtP10384|FADL_ECOLI Long-chain fatty acid transport protein (Gene Name=fadL)

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