Structure of PDB 7acg Chain A Binding Site BS02

Receptor Information
>7acg Chain A (length=457) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSSHHHHHHSSGLVPRGSHMANSGEAPKNFGLDVKITGESENDRDLGTAP
GGTLNDIGIDLRPWAFGQWGDWSAYFMGQAVAATDTIETDTLQSDDGREP
DKSYLAAREFWVDYAGLTAYPGEHLRFGRQRLREDSGQWQDTNIEALNWS
FETTLLNAHAGVAQRFSEYRTDLDELAPEDKDRTHVFGDISTQWAPHHRI
GVRIHHADDSGHLRRPGEEVDNLDKTYTGQLTWLGIEATGDAYNYRSSMP
LNYWASATWLTGDRDNLTTTTVRRIATGKQSGDVNAFGVDLGLRWNIDEQ
WKAGVGYARGSGGGKDGEEQFQQTGLESNRSNFTGTRSRVHRFGEAFRGE
LSNLQAATLFGSWQLREDYDASLVYHKFWRVDDDSDIGTSGINAALQPGE
KDIGQELDLVVTKYFKYVDEPSALIRFRGGLFKPGDAYGPGTDSTMHRAF
VDFIWRF
Ligand information
Ligand IDLH9
InChIInChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h8-9,19,21-22H,2-7,10-18H2,1H3/t19-/m0/s1
InChIKeyNXAQGVNJNZDCNZ-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO
CACTVS 3.385CCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO
OpenEye OEToolkits 2.0.7CCCCCCCC=CCCCCCCCC(=O)OCC(CO)O
OpenEye OEToolkits 2.0.7CCCCCCCC=CCCCCCCCC(=O)OC[C@H](CO)O
FormulaC20 H38 O4
Name[(2~{S})-2,3-bis(oxidanyl)propyl] heptadec-9-enoate
ChEMBL
DrugBank
ZINC
PDB chain7acg Chain A Residue 502 [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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PDB7acg 9.8 MAG. A new host lipid for in meso (lipid cubic phase) crystallization of integral membrane proteins
Resolution1.85 Å
Binding residue
(original residue number in PDB)		N10 Q49 W50 F57 F117
Binding residue
(residue number reindexed from 1)		N29 Q68 W69 F76 F127
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:7acg, PDBe:7acg, PDBj:7acg
PDBsum7acg
PubMed
UniProtP18895|ALGE_PSEAE Alginate production protein AlgE (Gene Name=algE)

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