Structure of PDB 4fms Chain A Binding Site BS01

Receptor Information
>4fms Chain A (length=369) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHVHAGQGFLEDAKASLTARNFHLHRNFVGKAEEWTQSFILDARSGFTQG
SVGFGLDVLGLYSLKLDADDFGRLAVAGKLRVSNSELKIGEWMPVLPILR
SDDGRSLPQTFRGGQLSANEIAGLTLYAGQFRGNSPRNDASMQDMSLFGR
PAATSDRFDFAGGEYRFNGERSLLGLWNAELKDIYRQQYLQLQHSQPLGD
WLLGANLGGFRGRDAGSARAGKLDNRTVSALFSARYGLHTLYLGLQKVSG
DDGWMRVNGTSGGTLANDSYNASYDNPGERSWQLRYDFDFVGLGLPGLTF
MTRYLHGDHVRLAGVTDDGSEWGRESELGYTLQSGAFKRLNVRWRNSSQR
RDWRFDENRLIVSYPLSLL
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 chain4fms Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fms Toward Understanding the Outer Membrane Uptake of Small Molecules by Pseudomonas aeruginosa.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		F314 F324
Binding residue
(residue number reindexed from 1)		F290 F300
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4fms, PDBe:4fms, PDBj:4fms
PDBsum4fms
PubMed23467408
UniProtQ9I6P8

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