Structure of PDB 6fzx Chain A Binding Site BS01

Receptor Information
>6fzx Chain A (length=298) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNSSTDDSK
TTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFKLYRDWFGTSPLTHKL
YMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQN
SGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYM
DQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEV
FVDANRYYWTATSNYNSGACGVIRSAQNRNYSAADVTRAFSTVGVTCP
Ligand information
Ligand IDEEK
InChIInChI=1S/C9H8Cl2N2O3/c10-6-2-1-5(3-7(6)11)12-8(14)4-9(15)13-16/h1-3,16H,4H2,(H,12,14)(H,13,15)
InChIKeyZGACHNBRFOETSO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1NC(=O)CC(=O)NO)Cl)Cl
CACTVS 3.385ONC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1
FormulaC9 H8 Cl2 N2 O3
Name~{N}-(3,4-dichlorophenyl)-~{N}'-oxidanyl-propanediamide
ChEMBL
DrugBank
ZINC
PDB chain6fzx Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fzx Tackling Pseudomonas aeruginosa Virulence by a Hydroxamic Acid-Based LasB Inhibitor.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N112 A113 H140 E141 H144 E164 D221 H223 H224
Binding residue
(residue number reindexed from 1)		N112 A113 H140 E141 H144 E164 D221 H223 H224
Annotation score1
Binding affinityMOAD: Ki=12.3uM
PDBbind-CN: -logKd/Ki=8.15,IC50=7.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) H140 E141 H144 Y155 E164 D221 H223
Catalytic site (residue number reindexed from 1) H140 E141 H144 Y155 E164 D221 H223
Enzyme Commision number 3.4.24.26: pseudolysin.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:6fzx, PDBe:6fzx, PDBj:6fzx
PDBsum6fzx
PubMed30088919
UniProtP14756|ELAS_PSEAE Elastase (Gene Name=lasB)

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