Structure of PDB 2wyc Chain B Binding Site BS01

Receptor Information
>2wyc Chain B (length=546) 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
SQSSDPRSPHYRDQTELFSRQQWQTLPFSDRQIDADPQLQRLSIRE
Ligand information
Ligand ID3LA
InChIInChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)
InChIKeyDZHSPYMHDVROSM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCCCCCCCCC(=O)CC(=O)O
CACTVS 3.352CCCCCCCCCC(=O)CC(O)=O
ACDLabs 10.04O=C(CCCCCCCCC)CC(=O)O
FormulaC12 H22 O3
Name3-OXODODECANOIC ACID;
3-OXO-LAURIC ACID
ChEMBL
DrugBank
ZINCZINC000001529423
PDB chain2wyc Chain B Residue 1551 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wyc The Quorum-Quenching N-Acyl Homoserine Lactone Acylase Pvdq is an Ntn-Hydrolase with an Unusual Substrate-Binding Pocket
Resolution1.9 Å
Binding residue
(original residue number in PDB)		S1 F24 I58 H68 V70 V158 W162
Binding residue
(residue number reindexed from 1)		S1 F24 I58 H68 V70 V158 W162
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S1 H23 V70 N269 T479
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2wyc, PDBe:2wyc, PDBj:2wyc
PDBsum2wyc
PubMed20080736
UniProtQ9I194|PVDQ_PSEAE Acyl-homoserine lactone acylase PvdQ (Gene Name=pvdQ)

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