Structure of PDB 5dl1 Chain A Binding Site BS01

Receptor Information
>5dl1 Chain A (length=188) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIPTVIETTERAYDIYSRLLKDRIIMLGSQIDDNVANSIVSQLLFLQAQD
SEKDIYLYINSPGGSVTAGFAIYDTIQHIKPDVQTICIGMAASMGSFLLA
AGAKGKRFALPNAEVMIHQPLGGAQGQATEIEIAANHILKTREKLNRILS
ERTGQSIEKIQKDTDRDNFLTAEEAKEYGLIDEVMVPE
Ligand information
Ligand ID5C2
InChIInChI=1S/C18H17N5O2S/c1-11(2)23-16-12(8-21-23)6-13(7-19-16)17(24)20-9-14-10-25-18(22-14)15-4-3-5-26-15/h3-8,10-11H,9H2,1-2H3,(H,20,24)
InChIKeyOISFTLSEOJZOQD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)n1ncc2cc(cnc12)C(=O)NCc3coc(n3)c4sccc4
OpenEye OEToolkits 1.9.2CC(C)n1c2c(cc(cn2)C(=O)NCc3coc(n3)c4cccs4)cn1
ACDLabs 12.01N(Cc1nc(oc1)c2cccs2)C(c4cc3cnn(C(C)C)c3nc4)=O
FormulaC18 H17 N5 O2 S
Name1-(propan-2-yl)-N-{[2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5dl1 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dl1 Reversible Inhibitors Arrest ClpP in a Defined Conformational State that Can Be Revoked by ClpX Association.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		S98 I122 H123 Q124 P125 L126 L150 T169
Binding residue
(residue number reindexed from 1)		S93 I117 H118 Q119 P120 L121 L145 T164
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.00,IC50<10uM
Enzymatic activity
Catalytic site (original residue number in PDB) G69 S98 M99 H123 D172
Catalytic site (residue number reindexed from 1) G64 S93 M94 H118 D167
Enzyme Commision number 3.4.21.92: endopeptidase Clp.
Gene Ontology
Molecular Function
GO:0004176 ATP-dependent peptidase activity
GO:0004252 serine-type endopeptidase activity
GO:0008236 serine-type peptidase activity
GO:0051117 ATPase binding
Biological Process
GO:0006508 proteolysis
GO:0006515 protein quality control for misfolded or incompletely synthesized proteins
Cellular Component
GO:0005737 cytoplasm
GO:0009368 endopeptidase Clp complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5dl1, PDBe:5dl1, PDBj:5dl1
PDBsum5dl1
PubMed26566002
UniProtQ2G036|CLPP_STAA8 ATP-dependent Clp protease proteolytic subunit (Gene Name=clpP)

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