Structure of PDB 8e7p Chain B Binding Site BS01

Receptor Information
>8e7p Chain B (length=180) 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]
IPTVIYDIYSRLLKDRIIMLGSQIDDNVANSIVSQLLFLQAQDSEKDIYL
YINSPGGSVTAGFAIYDTIQHIKPDVQTICIGMAASMGSFLLAAGAKGKR
FALPNAEVMIHQPLGGAQGQATEIEIAANHILKTREKLNRILSERTGQSI
EKIQKDTDRDNFLTAEEAKEYGLIDEVMVP
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 B Residue 301 [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)		L49 A53
Binding residue
(residue number reindexed from 1)		L37 A41
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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