Structure of PDB 6dl7 Chain G Binding Site BS02

Receptor Information
>6dl7 Chain G (length=181) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLIPIVVYDIYSRLLRERIVCVMGPIDDSVASLVIAQLLFLQSESNKKPI
HMYINSPGGVVTAGLAIYDTMQYILNPICTWCVGQAASMGSLLLAAGTPG
MRHSLPNSRIMIHQPSGQATDIAIQAEEIMKLKKQLYNIYAKHTKQSLQV
IESAMERDRYMSPMEAQEFGILDKVLVHPPQ
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 G 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)		E82 H116 Y118 W146 V148
Binding residue
(residue number reindexed from 1)		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:6dl7, PDBe:6dl7, PDBj:6dl7
PDBsum6dl7
PubMed31056398
UniProtQ16740|CLPP_HUMAN ATP-dependent Clp protease proteolytic subunit, mitochondrial (Gene Name=CLPP)

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