Structure of PDB 8e7p Chain T Binding Site BS01

Receptor Information
>8e7p Chain T (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]
IPTVYDIYSRLLKDRIIMLGSQIDDNVANSIVSQLLFLQAQDSEKDIYLY
INSPGGSVTAGFAIYDTIQHIKPDVQTICIGMAASMGSFLLAAGAKGKRF
ALPNAEVMIHQPLGGAQGQATEIEIAANHILKTREKLNRILSERTGQSIE
KIQKDTDRDNFLTAEEAKEYGLIDEVMVP
Ligand information
Ligand IDUTC
InChIInChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)/t29-,30+/m0/s1
InChIKeyHQWTUOLCGKIECB-XZWHSSHBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(C[C@@H]2N3[C@H](CN(Cc4cccc5ccccc45)C2=O)N(CCC3=O)C(=O)NCc6ccccc6)cc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)N2CCC(=O)N3[C@@H]2CN(C(=O)[C@@H]3Cc4ccc(cc4)O)Cc5cccc6c5cccc6
CACTVS 3.385Oc1ccc(C[CH]2N3[CH](CN(Cc4cccc5ccccc45)C2=O)N(CCC3=O)C(=O)NCc6ccccc6)cc1
ACDLabs 12.01Oc1ccc(cc1)CC1C(=O)N(CC2N1C(=O)CCN2C(=O)NCc1ccccc1)Cc1cccc2ccccc21
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)N2CCC(=O)N3C2CN(C(=O)C3Cc4ccc(cc4)O)Cc5cccc6c5cccc6
FormulaC33 H32 N4 O4
Name(5R,6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(naphthalen-1-yl)methyl]-4,7-dioxohexahydro-2H-pyrazino[1,2-a]pyrimidine-1(6H)-carboxamide
ChEMBLCHEMBL2312139
DrugBank
ZINCZINC000003960089
PDB chain8e7p Chain I Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8e7p 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
Resolution1.68 Å
Binding residue
(original residue number in PDB)		R23 L24 D27 I29 Y61 Y63 I91 I93
Binding residue
(residue number reindexed from 1)		R10 L11 D14 I16 Y48 Y50 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:8e7p, PDBe:8e7p, PDBj:8e7p
PDBsum8e7p
PubMed
UniProtQ2G036|CLPP_STAA8 ATP-dependent Clp protease proteolytic subunit (Gene Name=clpP)

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