Structure of PDB 6f8b Chain A Binding Site BS03

Receptor Information
>6f8b 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 IDCXH
InChIInChI=1S/C8H7Cl2NOS/c9-6-2-1-5(3-7(6)10)11-8(12)4-13/h1-3,13H,4H2,(H,11,12)
InChIKeyOXXGBQLQQBKIJO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1NC(=O)CS)Cl)Cl
CACTVS 3.385SCC(=O)Nc1ccc(Cl)c(Cl)c1
FormulaC8 H7 Cl2 N O S
Name~{N}-(3,4-dichlorophenyl)-2-sulfanyl-ethanamide
ChEMBLCHEMBL4639584
DrugBank
ZINCZINC000000111813
PDB chain6f8b Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6f8b Binding Mode Characterization and Early in Vivo Evaluation of Fragment-Like Thiols as Inhibitors of the Virulence Factor LasB from Pseudomonas aeruginosa.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		H140 E141 R198 H223
Binding residue
(residue number reindexed from 1)		H140 E141 R198 H223
Annotation score1
Binding affinityMOAD: ic50=6.6uM
PDBbind-CN: -logKd/Ki=5.21,IC50=6.2uM
BindingDB: IC50=6600nM
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:6f8b, PDBe:6f8b, PDBj:6f8b
PDBsum6f8b
PubMed29485268
UniProtP14756|ELAS_PSEAE Elastase (Gene Name=lasB)

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