Structure of PDB 4afk Chain A Binding Site BS06

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 ID78N
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-/m1/s1
InChIKeyBJMLBVHMHXYQFS-XZVRFQMRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCC=CCCCCCC(=O)OCC(CO)O
CACTVS 3.370CCCCCCC\C=C/CCCCCC(=O)OC[C@H](O)CO
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
FormulaC18 H34 O4
Name(2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE;
7.8 MONOACYLGLYCEROL (2R)
ChEMBL
DrugBank
ZINCZINC000098208565
PDB chain4afk Chain A Residue 1513 [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)		W215 H219
Binding residue
(residue number reindexed from 1)		W171 H175
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0042121 alginic acid biosynthetic process
Cellular Component
GO:0009279 cell outer membrane

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Biological Process
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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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