Structure of PDB 8ef8 Chain E Binding Site BS01

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 D 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)		L49 F50 A53
Binding residue
(residue number reindexed from 1)		L36 F37 A40
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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