Structure of PDB 4b61 Chain A Binding Site BS02

Receptor Information
>4b61 Chain A (length=429) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKNFGLDVKITGESENDRDLGTAPGGTLNDIGIDLRPWAFGQWGDWSAYF
MGQAVAATDTIETDTLQNDGREPDKSYLAAREFWVDYAGLTAYPGEHLRF
GRQRLREDSGQWQDTNIEALNWSFETTLLNAHAGVAQRFSEYRTDLDELA
PEDKDRTHVFGDISTQWAPHHRIGVRIHHADDSGHLRRPGEEVDNLDKTY
TGQLTWLGIEATGDAYNYRSSMPLNYWASATWLTGDRDNLTTTTVDDRRI
ATGKQSGDVNAFGVDLGLRWNIDEQWKAGVGYARGSGGGKDGEEQFQQTG
LESNRSNFTGTRSRVHRFGEAFRGELSNLQAATLFGSWQLREDYDASLVY
HKFWRVDDDSDIGTSGINAALQPGEKDIGQELDLVVTKYFKQPSALIRFR
GGLFKPGDAYGPGTDSTMHRAFVDFIWRF
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 A Residue 1493 [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)		L430 G462 G463 L464 H480
Binding residue
(residue number reindexed from 1)		L382 G401 G402 L403 H419
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:4b61, PDBe:4b61, PDBj:4b61
PDBsum4b61
PubMed25084326
UniProtP18895|ALGE_PSEAE Alginate production protein AlgE (Gene Name=algE)

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