Structure of PDB 4xnl Chain A Binding Site BS01

Receptor Information
>4xnl Chain A (length=425) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKNFGLDVKITGESENDRDLGTAPGGTLNDIGIDLRPWAFGQWGDWSAYF
MGQAVAATDTIETDTLQSDTPDKSYLAAREFWVDYAGLTAYPGEHLRFGR
QRLREDSGQWQDTNIEALNWSFETTLLNAHAGVAQRFSEYRTDLDELAPE
DKDRTHVFGDISTQWAPHHRIGVRIHHADDSGHLRRPGEEVDNLDKTYTG
QLTWLGIEATGDAYNYRSSMPLNYWASATWLTGDRDNLTTTTVDDRRIAT
GKQSGDVNAFGVDLGLRWNIDEQWKAGVGYARGSGGGKDGEEQFQQTGLE
SNRSNFTGTRSRVHRFGEAFRGELSNLQAATLFGSWQLREDYDASLVYHK
FWRVDDDSDIGTSGINAALQPGEKDIGQELDLVVTKYFKSALIRFRGGLF
KPGDAYGPGTDSTMHRAFVDFIWRF
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 chain4xnl Chain A Residue 507 [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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PDB4xnl In meso in situ serial X-ray crystallography of soluble and membrane proteins.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		W81 A86 Y87 F88 F131
Binding residue
(residue number reindexed from 1)		W43 A48 Y49 F50 F81
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4xnl, PDBe:4xnl, PDBj:4xnl
PDBsum4xnl
PubMed26057665
UniProtP18895|ALGE_PSEAE Alginate production protein AlgE (Gene Name=algE)

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