Structure of PDB 3pgs Chain B Binding Site BS01

Receptor Information
>3pgs Chain B (length=426) 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
PYQFESEGKAWLFGTNFNYAFHHHHH
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 443 [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)		V166 Q169
Binding residue
(residue number reindexed from 1)		V166 Q169
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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