Structure of PDB 4fms Chain B Binding Site BS03

Receptor Information
>4fms Chain B (length=368) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGFLEDAKASLTARNFHLHRNFVGGKAEEWTQSFILDARSGFTQGSVGFG
LDVLGLYSLKLDADDFGRLAVAGKLRVSNSELKIGEWMPVLPILRSDDGR
SLPQTFRGGQLSANEIAGLTLYAGQFRGNSPRNDASMQDMSLFGRPAATS
DRFDFAGGEYRFNGERSLLGLWNAELKDIYRQQYLQLQHSQPLGDWLLGA
NLGGFRGRDAGSARAGKLDNRTVSALFSARYGLHTLYLGLQKVSGDDGWM
RVNGTSGGTLANDSYNASYDNPGERSWQLRYDFDFVGLGLPGLTFMTRYL
HGDHVRLAGVTDDGSEWGRESELGYTLQSGAFKRLNVRWRNSSQRRDWGS
NTRFDENRLIVSYPLSLL
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 405 [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)		H25 N27 W368 N370 N386
Binding residue
(residue number reindexed from 1)		H19 N21 W339 N341 N357
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane

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Cellular Component
External links
PDB RCSB:4fms, PDBe:4fms, PDBj:4fms
PDBsum4fms
PubMed23467408
UniProtQ9I6P8

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