Structure of PDB 3srb Chain B Binding Site BS01

Receptor Information
>3srb 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 ID28S
InChIInChI=1S/C11H10BrN3/c1-2-5-13-11-9-6-8(12)3-4-10(9)14-7-15-11/h2-4,6-7H,1,5H2,(H,13,14,15)
InChIKeyBCPOLXUSCUFDGE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc2cc1c(ncnc1NC\C=C)cc2
OpenEye OEToolkits 1.7.6C=CCNc1c2cc(ccc2ncn1)Br
CACTVS 3.370Brc1ccc2ncnc(NCC=C)c2c1
FormulaC11 H10 Br N3
Name6-bromo-N-(prop-2-en-1-yl)quinazolin-4-amine;
SMER28
ChEMBLCHEMBL494325
DrugBank
ZINCZINC000001766166
PDB chain3srb 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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PDB3srb Structural Characterization and High-Throughput Screening of Inhibitors of PvdQ, an NTN Hydrolase Involved in Pyoverdine Synthesis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L269 N273 V374 L375 W378 W402
Binding residue
(residue number reindexed from 1)		L53 N57 V158 L159 W162 W186
Annotation score1
Binding affinityMOAD: ic50=65uM
PDBbind-CN: -logKd/Ki=4.19,IC50=65uM
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:3srb, PDBe:3srb, PDBj:3srb
PDBsum3srb
PubMed21892836
UniProtQ9I194|PVDQ_PSEAE Acyl-homoserine lactone acylase PvdQ (Gene Name=pvdQ)

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