Structure of PDB 7uvu Chain F Binding Site BS02

Receptor Information
>7uvu Chain F (length=181) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIPIVVEGERAYDIYSRLLRERIVCVMGPIDDSVASLVIAQLLFLQSESN
KKPIHMYINSPGGVVTAGLAIYDTMQYILNPICTWCVGQAASMGSLLLAA
GTPGMRHSLPNSRIMIHQPSTDIAIQAEEIMKLKKQLYNIYAKHTKQSLQ
VIESAMERDRYMSPMEAQEFGILDKVLVHPP
Ligand information
Ligand IDOY9
InChIInChI=1S/C22H19ClN4O/c23-19-6-4-16(5-7-19)13-27-15-25-21-8-9-26(14-20(21)22(27)28)12-18-3-1-2-17(10-18)11-24/h1-7,10,15H,8-9,12-14H2
InChIKeyJNBDIOOOVLLTKQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc(CN2C=NC3=C(CN(CC3)Cc4cccc(c4)C#N)C2=O)cc1
ACDLabs 12.01Clc1ccc(cc1)CN1C=NC=2CCN(Cc3cccc(C#N)c3)CC=2C1=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C#N)CN2CCC3=C(C2)C(=O)N(C=N3)Cc4ccc(cc4)Cl
FormulaC22 H19 Cl N4 O
Name3-({3-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile
ChEMBL
DrugBank
ZINC
PDB chain7uvu Chain G Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7uvu Potent ClpP agonists with anticancer properties bind with improved structural complementarity and alter the mitochondrial N-terminome.
Resolution3.24 Å
Binding residue
(original residue number in PDB)		S108 Y138
Binding residue
(residue number reindexed from 1)		S47 Y77
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:7uvu, PDBe:7uvu, PDBj:7uvu
PDBsum7uvu
PubMed36586405
UniProtQ16740|CLPP_HUMAN ATP-dependent Clp protease proteolytic subunit, mitochondrial (Gene Name=CLPP)

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