Structure of PDB 7uvr Chain D Binding Site BS02

Receptor Information
>7uvr Chain D (length=177) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIPIVVEERAYDIYSRLLRERIVCVMGPIDDSVASLVIAQLLFLQSESNK
KPIHMYINSPGGVVTAGLAIYDTMQYILNPICTWCVGQAASMGSLLLAAG
TPGMRHSLPNSRIMIHQPSAIQAEEIMKLKKQLYNIYAKHTKQSLQVIES
AMERDRYMSPMEAQEFGILDKVLVHPP
Ligand information
Ligand IDPJF
InChIInChI=1S/C24H22ClN5O/c25-20-6-4-17(5-7-20)15-30-23(31)21-16-28(14-19-3-1-2-18(12-19)13-26)10-8-22(21)29-11-9-27-24(29)30/h1-7,12H,8-11,14-16H2
InChIKeyQFVFQQBTVHHWBZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(c4)C#N)C3)N5CCN=C25)cc1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C#N)CN2CCC3=C(C2)C(=O)N(C4=NCCN34)Cc5ccc(cc5)Cl
ACDLabs 12.01Clc1ccc(cc1)CN1C2=NCCN2C=2CCN(Cc3cccc(C#N)c3)CC=2C1=O
FormulaC24 H22 Cl N5 O
Name3-{[(10R)-4-[(4-chlorophenyl)methyl]-5-oxo-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]methyl}benzonitrile
ChEMBLCHEMBL5290620
DrugBank
ZINC
PDB chain7uvr Chain E 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]
PDB7uvr Potent ClpP agonists with anticancer properties bind with improved structural complementarity and alter the mitochondrial N-terminome.
Resolution2.86 Å
Binding residue
(original residue number in PDB)		I100 L104 F105 S108 T135 Y138
Binding residue
(residue number reindexed from 1)		I38 L42 F43 S46 T73 Y76
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:7uvr, PDBe:7uvr, PDBj:7uvr
PDBsum7uvr
PubMed36586405
UniProtQ16740|CLPP_HUMAN ATP-dependent Clp protease proteolytic subunit, mitochondrial (Gene Name=CLPP)

[Back to BioLiP]