Structure of PDB 6dl7 Chain E Binding Site BS02

Receptor Information
>6dl7 Chain E (length=180) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLIPIVVDIYSRLLRERIVCVMGPIDDSVASLVIAQLLFLQSESNKKPIH
MYINSPGGVVTAGLAIYDTMQYILNPICTWCVGQAASMGSLLLAAGTPGM
RHSLPNSRIMIHQPSGGATDIAIQAEEIMKLKKQLYNIYAKHTKQSLQVI
ESAMERDRYMSPMEAQEFGILDKVLVHPPQ
Ligand information
Ligand IDONC
InChIInChI=1S/C24H24N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10,12,14H,11,13,15-17H2,1H3
InChIKeyAWBSLIQRVCVMFU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccccc1CN2c3nccn3C4=C(C2=O)CN(CC4)Cc5ccccc5
ACDLabs 12.01Cc1c(cccc1)CN4C(C=2CN(CCC=2n3c4ncc3)Cc5ccccc5)=O
CACTVS 3.385Cc1ccccc1CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)n5ccnc25
FormulaC24 H24 N4 O
Name7-benzyl-4-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(4H)-one
ChEMBL
DrugBank
ZINC
PDB chain6dl7 Chain F Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6dl7 Mitochondrial ClpP-Mediated Proteolysis Induces Selective Cancer Cell Lethality.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L104 S108 T135
Binding residue
(residue number reindexed from 1)		L38 S42 T69
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:6dl7, PDBe:6dl7, PDBj:6dl7
PDBsum6dl7
PubMed31056398
UniProtQ16740|CLPP_HUMAN ATP-dependent Clp protease proteolytic subunit, mitochondrial (Gene Name=CLPP)

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