Structure of PDB 6n80 Chain B Binding Site BS01

Receptor Information
>6n80 Chain B (length=177) 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]
PTDIYSRLLKDRIIMLGSQIDDNVANSIVSQLLFLQAQDSEKDIYLYINS
PGGSVTAGFAIYDTIQHIKPDVQTICIGMAASMGSFLLAAGAKGKRFALP
NAEVMIHQPLGGAQGQATEIEIAANHILKTREKLNRILSERTGQSIEKIQ
KDTDRDNFLTAEEAKEYGLIDEVMVPE
Ligand information
Ligand IDJT7
InChIInChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1
InChIKeyIUZAVACFOSUDSF-IRXDYDNUSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1c(C(NC(C(NC(CC(C)C)B(O)O)=O)CC(C)C)=O)ccc(OC)c1
OpenEye OEToolkits 2.0.6B([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(cc1Cl)OC)(O)O
CACTVS 3.385COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)B(O)O)c(Cl)c1
CACTVS 3.385COc1ccc(C(=O)N[CH](CC(C)C)C(=O)N[CH](CC(C)C)B(O)O)c(Cl)c1
OpenEye OEToolkits 2.0.6B(C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1Cl)OC)(O)O
FormulaC19 H30 B Cl N2 O5
NameN-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide
ChEMBLCHEMBL4566080
DrugBank
ZINC
PDB chain6n80 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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PDB6n80 De Novo Design of Boron-Based Peptidomimetics as Potent Inhibitors of Human ClpP in the Presence of Human ClpX.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		G68 G69 V71 S98 M99 H123 P125 L126
Binding residue
(residue number reindexed from 1)		G52 G53 V55 S82 M83 H107 P109 L110
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G69 S98 M99 H123 D172
Catalytic site (residue number reindexed from 1) G53 S82 M83 H107 D156
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:6n80, PDBe:6n80, PDBj:6n80
PDBsum6n80
PubMed31187989
UniProtQ2G036|CLPP_STAA8 ATP-dependent Clp protease proteolytic subunit (Gene Name=clpP)

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