Structure of PDB 8ef8 Chain E Binding Site BS02

Receptor Information
>8ef8 Chain E (length=179) Species: 93061 (Staphylococcus aureus subsp. aureus NCTC 8325) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPTVYDIYSRLLKDRIIMLGSQIDDNVANSIVSQLLFLQAQDSEKDIYLW
INSPGGSVTAGFAIYDTIQHIKPDVQTICIGMAASMGSFLLAAGAKGKRF
ALPNAEVMIHQPLGGAQGQATEIEIAANHILKTREKLNRILSERTGQSIE
KIQKDTDRDNFLTAEEAKEYGLIDEVMVP
Ligand information
Ligand IDUSU
InChIInChI=1S/C27H27FN4O3/c1-18-26(34)30(16-21-7-4-6-20-5-2-3-8-23(20)21)17-24-31(14-13-25(33)32(18)24)27(35)29-15-19-9-11-22(28)12-10-19/h2-12,18,24H,13-17H2,1H3,(H,29,35)/t18-,24+/m0/s1
InChIKeyUJSSMRPTIGCTEH-MHECFPHRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C(=O)N(CC2N1C(=O)CCN2C(=O)NCc3ccc(cc3)F)Cc4cccc5c4cccc5
OpenEye OEToolkits 2.0.7C[C@H]1C(=O)N(C[C@H]2N1C(=O)CCN2C(=O)NCc3ccc(cc3)F)Cc4cccc5c4cccc5
ACDLabs 12.01Fc1ccc(cc1)CNC(=O)N1CCC(=O)N2C(C)C(=O)N(CC21)Cc1cccc2ccccc21
CACTVS 3.385C[CH]1N2[CH](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccc(F)cc5
CACTVS 3.385C[C@@H]1N2[C@H](CN(Cc3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCc5ccc(F)cc5
FormulaC27 H27 F N4 O3
Name(5S,6S,9aS)-N-[(4-fluorophenyl)methyl]-6-methyl-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8ef8 Chain E Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ef8 Development of a high throughput and site specific, fluorescent polarization assay to screen for activators of Caseinolytic Protease P leads to the discovery of synthetically tractable new activator class
Resolution2.17 Å
Binding residue
(original residue number in PDB)		R23 L24 D27 I29 Y61 W63 I91 I93
Binding residue
(residue number reindexed from 1)		R10 L11 D14 I16 Y48 W50 I78 I80
Annotation score1
Enzymatic activity
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:8ef8, PDBe:8ef8, PDBj:8ef8
PDBsum8ef8
PubMed
UniProtQ2G036|CLPP_STAA8 ATP-dependent Clp protease proteolytic subunit (Gene Name=clpP)

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