Structure of PDB 8hgk Chain A Binding Site BS01

Receptor Information
>8hgk Chain A (length=181) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLIPIVVEQTGRGERAYDIYSRLLRERIVCVMGPIDDSVASLVIAQLLFL
QSESNKKPIHMYINSPGGVVTAGLAIYDTMQYILNPICTWCVGQAASMGS
LLLAAGTPGMRHSLPNSRIMIHQPIQAEEIMKLKKQLYNIYAKHTKQSLQ
VIESAMERDRYMSPMEAQEFGILDKVLVHPP
Ligand information
Ligand IDZLL
InChIInChI=1S/C19H20BrF2N3O/c20-16-3-1-14(2-4-16)12-23-19(26)25-7-5-24(6-8-25)13-15-9-17(21)11-18(22)10-15/h1-4,9-11H,5-8,12-13H2,(H,23,26)
InChIKeyHRSJZGGIFGZVFD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cc(F)cc(CN2CCN(CC2)C(=O)NCc3ccc(Br)cc3)c1
OpenEye OEToolkits 2.0.7c1cc(ccc1CNC(=O)N2CCN(CC2)Cc3cc(cc(c3)F)F)Br
FormulaC19 H20 Br F2 N3 O
Name4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8hgk 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8hgk Crystal structure of human ClpP in complex with ZK53
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L79 E82 I84 Y118 W146 L170
Binding residue
(residue number reindexed from 1)		L23 E26 I28 Y62 W90 L114
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
View graph for
Biological Process
External links
PDB RCSB:8hgk, PDBe:8hgk, PDBj:8hgk
PDBsum8hgk
PubMed37923710
UniProtQ16740|CLPP_HUMAN ATP-dependent Clp protease proteolytic subunit, mitochondrial (Gene Name=CLPP)

[Back to BioLiP]