Structure of PDB 7uw0 Chain E Binding Site BS01

Receptor Information
>7uw0 Chain E (length=178) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIPIVVAYDIYSRLLRERIVCVMGPIDDSVASLVIAQLLFLQSESNKKPI
HMYINSPGGVVTAGLAIYDTMQYILNPICTWCVGQAASMGSLLLAAGTPG
MRHSLPNSRIMIHQPSATDIAIQAEEIMKLKKQLYNIYAKHTKQSLQVIE
SAMERDRYMSPMEAQEFGILDKVLVHPP
Ligand information
Ligand IDP4I
InChIInChI=1S/C22H19BrN4O/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
InChIKeyOMSVNMQQTCODGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C#N)CN2CCC3=C(C2)C(=O)N(C=N3)Cc4ccc(cc4)Br
ACDLabs 12.01Brc1ccc(cc1)CN1C=NC=2CCN(Cc3cccc(C#N)c3)CC=2C1=O
CACTVS 3.385Brc1ccc(CN2C=NC3=C(CN(CC3)Cc4cccc(c4)C#N)C2=O)cc1
FormulaC22 H19 Br N4 O
Name3-({3-[(4-bromophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile
ChEMBL
DrugBank
ZINC
PDB chain7uw0 Chain E Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7uw0 Potent ClpP agonists with anticancer properties bind with improved structural complementarity and alter the mitochondrial N-terminome.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L79 E82 H116 Y118 W146 V148
Binding residue
(residue number reindexed from 1)		L14 E17 H51 Y53 W81 V83
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:7uw0, PDBe:7uw0, PDBj:7uw0
PDBsum7uw0
PubMed36586405
UniProtQ16740|CLPP_HUMAN ATP-dependent Clp protease proteolytic subunit, mitochondrial (Gene Name=CLPP)

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