Structure of PDB 3src Chain B Binding Site BS01

Receptor Information
>3src 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 ID28N
InChIInChI=1S/C9H5BrN2O3/c10-5-1-2-7-6(3-5)12-8(4-14-7)11-15-9(12)13/h1-3H,4H2
InChIKeyMUDRLQRJCGJJTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc2ccc1OCC3=NOC(=O)N3c1c2
OpenEye OEToolkits 1.7.2c1cc2c(cc1Br)N3C(=NOC3=O)CO2
CACTVS 3.370Brc1ccc2OCC3=NOC(=O)N3c2c1
FormulaC9 H5 Br N2 O3
Name8-bromo-4H-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one
ChEMBLCHEMBL507122
DrugBank
ZINCZINC000000007253
PDB chain3src Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3src Structural Characterization and High-Throughput Screening of Inhibitors of PvdQ, an NTN Hydrolase Involved in Pyoverdine Synthesis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L266 L269 N273 V374 W378 W402
Binding residue
(residue number reindexed from 1)		L50 L53 N57 V158 W162 W186
Annotation score1
Binding affinityMOAD: ic50=130uM
PDBbind-CN: -logKd/Ki=3.89,IC50=130uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3src, PDBe:3src, PDBj:3src
PDBsum3src
PubMed21892836
UniProtQ9I194|PVDQ_PSEAE Acyl-homoserine lactone acylase PvdQ (Gene Name=pvdQ)

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