Structure of PDB 4wks Chain C Binding Site BS01

Receptor Information
>4wks Chain C (length=548) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAIAVGSERSADGKGMLLANPHFPWNGAMRFYQMHLTIPGRLDVMGASL
PGLPVVNIGFSRHLAWTHTVDTSSHFTLYRLALDPKDPRRYLVDGRSLPL
EEKSVAIEVRGADGKLSRVEHKVYQSIYGPLVVWPGKLDWNRSEAYALRD
ANLENTRVLQQWYSINQASDVADLRRRVEALQGIPWVNTLAADEQGNALY
MNQSVVPYLKPELIPACAIPQLVAEGLPALQGQDSRCAWSRDPAAAQAGI
TPAAQLPVLLRRDFVQNSNDSAWLTNPASPLQGFSPLVSQEKPIGPRARY
ALSRLQGKQPLEAKTLEEMVTANHVFSADQVLPDLLRLCRDNQGEKSLAR
ACAALAQWDRGANLDSGSGFVYFQRFMQRFAELDGAWKEPFDAQRPLDTP
QGIALDRPQVATQVRQALADAAAEVEKSGIPDGARWGDLQVSTRGQERIA
IPGGDGHFGVYNAIQSVRKGDHLEVVGGTSYIQLVTFPEEGPKARGLLAF
SQSSDPRSPHYRDQTELFSRQQWQTLPFSDRQIDADPQLQRLSIREAA
Ligand information
Ligand ID3QD
InChIInChI=1S/C2H7BO2/c1-2-3(4)5/h4-5H,2H2,1H3
InChIKeyPAVZHTXVORCEHP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2B(CC)(O)O
CACTVS 3.385CCB(O)O
ACDLabs 12.01OB(O)CC
FormulaC2 H7 B O2
Nameethylboronic acid
ChEMBLCHEMBL3218995
DrugBank
ZINCZINC000169743324
PDB chain4wks Chain C Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wks n-Alkylboronic Acid Inhibitors Reveal Determinants of Ligand Specificity in the Quorum-Quenching and Siderophore Biosynthetic Enzyme PvdQ.
Resolution1.629 Å
Binding residue
(original residue number in PDB)		S217 H239 F240 V286 N485
Binding residue
(residue number reindexed from 1)		S1 H23 F24 V70 N269
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S217
Catalytic site (residue number reindexed from 1) S1
Enzyme Commision number 3.5.1.97: acyl-homoserine-lactone acylase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
Biological Process
GO:0017000 antibiotic biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4wks, PDBe:4wks, PDBj:4wks
PDBsum4wks
PubMed25290020
UniProtQ9I194|PVDQ_PSEAE Acyl-homoserine lactone acylase PvdQ (Gene Name=pvdQ)

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