Structure of PDB 7uvu Chain F Binding Site BS01

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 F 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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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)		R78 L79 E82 H116 Y118 W146 V148 L170
Binding residue
(residue number reindexed from 1)		R17 L18 E21 H55 Y57 W85 V87 L109
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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