Structure of PDB 4xnl Chain A Binding Site BS04

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 512 [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)		W215 H219
Binding residue
(residue number reindexed from 1)		W165 H169
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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