Structure of PDB 4afk Chain A Binding Site BS08

Receptor Information
>4afk Chain A (length=430) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPKNFGLDVKITGESENDRDLGTAPGGTLNDIGIDLRPWAFGQWGDWSA
YFMGQAVAATDTIETDTLQSDTDGREPDKSYLAAREFWVDYAGLTAYPGE
HLRFGRQRLREDSGQWQDTNIEALNWSFETTLLNAHAGVAQRFSEYRTDL
DELAPEDKDRTHVFGDISTQWAPHHRIGVRIHHADDSGHLRRPGEEVDNL
DKTYTGQLTWLGIEATGDAYNYRSSMPLNYWASATWLTGDRDNLTTTTVD
DRRIATGKQSGDVNAFGVDLGLRWNIDEQWKAGVGYARGSGGGKDGEEQF
QQTGLESNRSNFTGTRSRVHRFGEAFRGELSNLQAATLFGSWQLREDYDA
SLVYHKFWRVDDDSDIGTSGINAALQPGEKDIGQELDLVVTKYFSALIRF
RGGLFKPGDAYGPGTDSTMHRAFVDFIWRF
Ligand information
Ligand ID78M
InChIInChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h8-9,17,19-20H,2-7,10-16H2,1H3/b9-8-/t17-/m0/s1
InChIKeyBJMLBVHMHXYQFS-JJEJIETFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCC=CCCCCCC(=O)OCC(CO)O
ACDLabs 12.01O=C(OCC(O)CO)CCCCC\C=C/CCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCC/C=C\CCCCCC(=O)OC[C@H](CO)O
CACTVS 3.370CCCCCCCC=CCCCCCC(=O)OC[CH](O)CO
CACTVS 3.370CCCCCCC\C=C/CCCCCC(=O)OC[C@@H](O)CO
FormulaC18 H34 O4
Name(2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE;
7.8 MONOACYLGLYCEROL
ChEMBL
DrugBank
ZINCZINC000098208564
PDB chain4afk Chain A Residue 1515 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4afk A Conformational Landscape for Alginate Secretion Across the Outer Membrane of Pseudomonas Aeruginosa.
Resolution1.897 Å
Binding residue
(original residue number in PDB)		N54 L430 G463 L464 T478 H480
Binding residue
(residue number reindexed from 1)		N18 L386 G403 L404 T418 H420
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042121 alginic acid biosynthetic process
Cellular Component
GO:0009279 cell outer membrane

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4afk, PDBe:4afk, PDBj:4afk
PDBsum4afk
PubMed25084326
UniProtP18895|ALGE_PSEAE Alginate production protein AlgE (Gene Name=algE)

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