Structure of PDB 3pgr Chain A Binding Site BS04

Receptor Information
>3pgr Chain A (length=376) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGFQLNEFSSSGLGRAYSGEGAIADDAGNVSRNPALITMFDRPTFSAGAV
YIDPDVNISGTSPSGRSLKADNIAPTAWVPNMHFVAPINDQFGWGASITS
NYGLATEFNDTYAGGSVGGTTDLETMNLNLSGAYRLNNAWSFGLGFNAVY
ARAKIERFAGDLGQLVAGQIMQSPAGQTQQGQALAATANGIDSNTKTAHL
NGNQWGFGWNAGILYELDKNNRYALTYRSEVKIDFKGNYLTLNLPEMWEV
SGYNRVDPQWAIHYSLAYTSWSFKDAYRIALGTTYYYDDNWTFRTGIAFR
DSPVPAQNRSISIPDQDRFWLSAGTTYAFNKDASVDVGVSYMHGQSVKIN
EGPYQFESEGKAWLFGTNFNYAFHHH
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 chain3pgr Chain A Residue 436 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3pgr From the Cover: Ligand-gated diffusion across the bacterial outer membrane.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R66 S67 A113 Q164 S193
Binding residue
(residue number reindexed from 1)		R66 S67 A113 Q164 S193
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3pgr, PDBe:3pgr, PDBj:3pgr
PDBsum3pgr
PubMed21593406
UniProtP10384|FADL_ECOLI Long-chain fatty acid transport protein (Gene Name=fadL)

[Back to BioLiP]