Structure of PDB 4k2f Chain B Binding Site BS01

Receptor Information
>4k2f 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 IDA08
InChIInChI=1S/C13H8Cl2N2/c14-10-6-4-9(5-7-10)11(8-16)12-2-1-3-13(15)17-12/h1-7,11H/t11-/m0/s1
InChIKeyKFUYTJBERFHHIL-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(nc(c1)Cl)[C@@H](C#N)c2ccc(cc2)Cl
CACTVS 3.370Clc1ccc(cc1)[C@H](C#N)c2cccc(Cl)n2
OpenEye OEToolkits 1.7.6c1cc(nc(c1)Cl)C(C#N)c2ccc(cc2)Cl
ACDLabs 12.01Clc1nc(ccc1)C(C#N)c2ccc(Cl)cc2
CACTVS 3.370Clc1ccc(cc1)[CH](C#N)c2cccc(Cl)n2
FormulaC13 H8 Cl2 N2
Name(2S)-(4-chlorophenyl)(6-chloropyridin-2-yl)ethanenitrile
ChEMBL
DrugBank
ZINCZINC000001403103
PDB chain4k2f Chain B Residue 805 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4k2f Identification of Inhibitors of PvdQ, an Enzyme Involved in the Synthesis of the Siderophore Pyoverdine.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		F240 L266 L269 H284 V374 W378 P401 W402 V403
Binding residue
(residue number reindexed from 1)		F24 L50 L53 H68 V158 W162 P185 W186 V187
Annotation score1
Binding affinityMOAD: ic50=0.04uM
PDBbind-CN: -logKd/Ki=7.40,IC50=0.04uM
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:4k2f, PDBe:4k2f, PDBj:4k2f
PDBsum4k2f
PubMed24824984
UniProtQ9I194|PVDQ_PSEAE Acyl-homoserine lactone acylase PvdQ (Gene Name=pvdQ)

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