Structure of PDB 8w7e Chain J Binding Site BS01

Receptor Information
>8w7e Chain J (length=168) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPIVVRAYDIYSRLLRERIVCVMGPIDDSVASLVIAQLLFLQSESNKKPI
HMYINSPGGVVTAGLAIYDTMQYILNPICTWCVGQAASMGSLLLAAGTPG
MRHSLPNSRIMIHQPQAEEIMKLKKQLYNIYAKHTKQSLQVIESAMERDR
YMSPMEAQEFGILDKVLV
Ligand information
Ligand ID9I3
InChIInChI=1S/C25H21Cl2N3O/c26-19-8-6-17(7-9-19)15-30-24-22(5-2-11-28-24)21-10-12-29(16-23(21)25(30)31)14-18-3-1-4-20(27)13-18/h1-9,11,13H,10,12,14-16H2
InChIKeyJCFSCDLNZWVEMF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CN2CCC3=C(C2)C(=O)N(c4c3cccn4)Cc5ccc(cc5)Cl
CACTVS 3.385Clc1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(Cl)c4)C3)c5cccnc25)cc1
FormulaC25 H21 Cl2 N3 O
Name3-[(3-chlorophenyl)methyl]-6-[(4-chlorophenyl)methyl]-2,4-dihydro-1H-pyrido[2,3-c][2,7]naphthyridin-5-one
ChEMBL
DrugBank
ZINC
PDB chain8w7e Chain L Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8w7e Design, synthesis and biological evaluations of novel small molecular hyper-activators of human caseinolytic peptidase P (hClpP)
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L104 F105 S108 Y138
Binding residue
(residue number reindexed from 1)		L39 F40 S43 Y73
Annotation score1
External links
PDB RCSB:8w7e, PDBe:8w7e, PDBj:8w7e
PDBsum8w7e
PubMed
UniProtQ16740|CLPP_HUMAN ATP-dependent Clp protease proteolytic subunit, mitochondrial (Gene Name=CLPP)

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