Structure of PDB 4wku Chain B Binding Site BS01

Receptor Information
>4wku Chain B (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 ID3QJ
InChIInChI=1S/C6H16BO3/c1-2-3-4-5-6-7(8,9)10/h8-10H,2-6H2,1H3/q-1
InChIKeyZVNFLSCBVLLZCO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2[B-](CCCCCC)(O)(O)O
CACTVS 3.385CCCCCC[B-](O)(O)O
ACDLabs 12.01O[B-](O)(O)CCCCCC
FormulaC6 H16 B O3
Namehexyl(trihydroxy)borate(1-)
ChEMBL
DrugBank
ZINC
PDB chain4wku Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wku n-Alkylboronic Acid Inhibitors Reveal Determinants of Ligand Specificity in the Quorum-Quenching and Siderophore Biosynthetic Enzyme PvdQ.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S217 H239 F240 T285 V286
Binding residue
(residue number reindexed from 1)		S1 H23 F24 T69 V70
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.68,Ki=2.1uM
Enzymatic activity
Catalytic site (original residue number in PDB) S217 H239 V286 N485 T695
Catalytic site (residue number reindexed from 1) S1 H23 V70 N269 T479
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4wku, PDBe:4wku, PDBj:4wku
PDBsum4wku
PubMed25290020
UniProtQ9I194|PVDQ_PSEAE Acyl-homoserine lactone acylase PvdQ (Gene Name=pvdQ)

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