Structure of PDB 7qh1 Chain B Binding Site BS02

Receptor Information
>7qh1 Chain B (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 IDCI8
InChIInChI=1S/C29H35F2N3O7S/c1-34(5-7-35,6-8-36)4-3-9-41-24-12-22-25(13-23(24)40-2)42-26(33-22)17-32-28(39)29(16-27(37)38)14-18-10-20(30)21(31)11-19(18)15-29/h10-13,35-36H,3-9,14-17H2,1-2H3,(H-,32,37,38,39)/p+1
InChIKeyUAQCWVYDVQJIJQ-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc2sc(CNC(=O)C3(CC(O)=O)Cc4cc(F)c(F)cc4C3)nc2cc1OCCC[N+](C)(CCO)CCO
OpenEye OEToolkits 2.0.7C[N+](CCCOc1cc2c(cc1OC)sc(n2)CNC(=O)C3(Cc4cc(c(cc4C3)F)F)CC(=O)O)(CCO)CCO
FormulaC29 H36 F2 N3 O7 S
Name2-[2-[[5-[3-[bis(2-hydroxyethyl)-methyl-$l^{4}-azanyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-5,6-bis(fluoranyl)-1,3-dihydroinden-2-yl]ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7qh1 Chain B Residue 402 [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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PDB7qh1 Chemical Optimization of Selective Pseudomonas aeruginosa LasB Elastase Inhibitors and Their Impact on LasB-Mediated Activation of IL-1 beta in Cellular and Animal Infection Models.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		E111 N112 A113 M128 F129 V137 H140 E141 I186 G187 I190 L197 R198 R208 H223
Binding residue
(residue number reindexed from 1)		E111 N112 A113 M128 F129 V137 H140 E141 I186 G187 I190 L197 R198 R208 H223
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.24.26: pseudolysin.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7qh1, PDBe:7qh1, PDBj:7qh1
PDBsum7qh1
PubMed36669138
UniProtP14756|ELAS_PSEAE Elastase (Gene Name=lasB)

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