Structure of PDB 2aco Chain B Binding Site BS01

Receptor Information
>2aco Chain B (length=166) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLESTSLYKKAGSTPPRGVTVVNNFDAKRYLGTWYEIARFDHRFERGLEK
VTATYSLRDDGGLNVINKGYNPDRGMWQQSEGKAYFTGAPTRAALKVSFF
GPFYGGYNVIALDREYRHALVCGPDRDYLWILSRTPTISDEVKQEMLAVA
TREGFDVSKFIWVQQP
Ligand information
Ligand IDVCA
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-
InChIKeyUWHZIFQPPBDJPM-FPLPWBNLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CCCCCCCCC\C=C/CCCCCC
CACTVS 3.370CCCCCC\C=C/CCCCCCCCCC(O)=O
OpenEye OEToolkits 1.7.6CCCCCCC=CCCCCCCCCCC(=O)O
CACTVS 3.370CCCCCCC=CCCCCCCCCCC(O)=O
FormulaC18 H34 O2
NameVACCENIC ACID;
(11E)-OCTADEC-11-ENOIC ACID
ChEMBLCHEMBL1236642
DrugBankDB04801
ZINCZINC000014881303
PDB chain2aco Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2aco The membrane bound bacterial lipocalin Blc is a functional dimer with binding preference for lysophospholipids.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F53 E54 N76 F108 F109 G114 G115 W139
Binding residue
(residue number reindexed from 1)		F44 E45 N67 F99 F100 G105 G106 W130
Annotation score1
Binding affinityMOAD: Kd=2.5uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006950 response to stress
GO:0006974 DNA damage response
Cellular Component
GO:0009279 cell outer membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2aco, PDBe:2aco, PDBj:2aco
PDBsum2aco
PubMed16920109
UniProtP0A901|BLC_ECOLI Outer membrane lipoprotein Blc (Gene Name=blc)

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