Structure of PDB 7uvm Chain A Binding Site BS01

Receptor Information
>7uvm Chain A (length=174) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPIVVERAYDIYSRLLRERIVCVMGPIDDSVASLVIAQLLFLQSESNKKP
IHMYINSPGGVVTAGLAIYDTMQYILNPICTWCVGQAASMGSLLLAAGTP
GMRHSLPNSRIMIHQPSAIQAEEIMKLKKQLYNIYAKHTKQSLQVIESAM
ERDRYMSPMEAQEFGILDKVLVHP
Ligand information
Ligand IDOX0
InChIInChI=1S/C25H23ClN4O/c1-2-18-4-3-5-20(14-18)15-28-12-10-23-22(17-28)24(31)30(25-27-11-13-29(23)25)16-19-6-8-21(26)9-7-19/h1,3-9,14H,10-13,15-17H2
InChIKeyZVMMRPKNIIGQEN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1)CN1C2=NCCN2C=2CCN(Cc3cccc(C#C)c3)CC=2C1=O
CACTVS 3.385Clc1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(c4)C#C)C3)N5CCN=C25)cc1
OpenEye OEToolkits 2.0.7C#Cc1cccc(c1)CN2CCC3=C(C2)C(=O)N(C4=NCCN34)Cc5ccc(cc5)Cl
FormulaC25 H23 Cl N4 O
Name(10R)-4-[(4-chlorophenyl)methyl]-7-[(3-ethynylphenyl)methyl]-2,4,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain7uvm Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7uvm Potent ClpP agonists with anticancer properties bind with improved structural complementarity and alter the mitochondrial N-terminome.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		L79 E82 H116 Y118 W146 V148
Binding residue
(residue number reindexed from 1)		L15 E18 H52 Y54 W82 V84
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7uvm, PDBe:7uvm, PDBj:7uvm
PDBsum7uvm
PubMed36586405
UniProtQ16740|CLPP_HUMAN ATP-dependent Clp protease proteolytic subunit, mitochondrial (Gene Name=CLPP)

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