Structure of PDB 8ylb Chain A Binding Site BS01

Receptor Information
>8ylb Chain A (length=176) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIPIVVEQTRAYDIYSRLLRERIVCVMGPIDDSVASLVIAQLLFLQSESN
KKPIHMYINSPGGVVTAGLAIYDTMQYILNPICTWCVGQAASMGSLLLAA
GTPGMRHSLPNSRIMIHQPSIQAEEIMKLKKQLYNIYAKHTKQSLQVIES
AMERDRYMSPMEAQEFGILDKVLVHP
Ligand information
Ligand IDA1LZA
InChIInChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-27-13-14-28-22-11-12-26(15-19-8-3-2-4-9-19)17-21(22)23(29)25-24(27)28/h2-10H,11-17H2,1H3
InChIKeyCPQVAKZHOMXNHY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccccc1CN2CCN3C4=C(CN(CC4)Cc5ccccc5)C(=O)N=C23
OpenEye OEToolkits 2.0.7Cc1ccccc1CN2CCN3C2=NC(=O)C4=C3CCN(C4)Cc5ccccc5
FormulaC24 H26 N4 O
Name5-[(2-methylphenyl)methyl]-11-(phenylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
ChEMBL
DrugBank
ZINC
PDB chain8ylb Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8ylb Rational Design of a Novel Class of Human ClpP Agonists through a Ring-Opening Strategy with Enhanced Antileukemia Activity.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		E82 H116 Y118 W146 V148
Binding residue
(residue number reindexed from 1)		E21 H55 Y57 W85 V87
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
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:8ylb, PDBe:8ylb, PDBj:8ylb
PDBsum8ylb
PubMed38620134
UniProtQ16740|CLPP_HUMAN ATP-dependent Clp protease proteolytic subunit, mitochondrial (Gene Name=CLPP)

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