Structure of PDB 4b61 Chain B Binding Site BS08

Receptor Information
>4b61 Chain B (length=439) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APKNFGLDVKITGESENDRDLGTAPGGTLNDIGIDLRPWAFGQWGDWSAY
FMGQAVAATDTIETDTLQDGREPDKSYLAAREFWVDYAGLTAYPGEHLRF
GRQRLREDSGQWQDTNIEALNWSFETTLLNAHAGVAQRFSEYRTDLDELA
PEDKDRTHVFGDISTQWAPHHRIGVRIHHADDSGHLRRPGEEVDNLDKTY
TGQLTWLGIEATGDAYNYRSSMPLNYWASATWLTGDRDNLTTTTVDDRRI
ATGKQSGDVNAFGVDLGLRWNIDEQWKAGVGYARGSGGGKDGEEQFQQTG
LESNRSNFTGTRSRVHRFGEAFRGELSNLQAATLFGSWQLREDYDASLVY
HKFWRVDDDSDIGTSGINAALQPGEKDIGQELDLVVTKYFKQGLLPASMS
QYVDEPSALIRFRGGLFKPGDAYTDSTMHRAFVDFIWRF
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 chain4b61 Chain B Residue 1502 [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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PDB4b61 A Conformational Landscape for Alginate Secretion Across the Outer Membrane of Pseudomonas Aeruginosa.
Resolution2.402 Å
Binding residue
(original residue number in PDB)		F438 Q440 F486 W488
Binding residue
(residue number reindexed from 1)		F390 Q392 F435 W437
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
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Cellular Component
External links
PDB RCSB:4b61, PDBe:4b61, PDBj:4b61
PDBsum4b61
PubMed25084326
UniProtP18895|ALGE_PSEAE Alginate production protein AlgE (Gene Name=algE)

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