Structure of PDB 8w7e Chain E Binding Site BS01

Receptor Information
>8w7e Chain E (length=174) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIPIVVRAYDIYSRLLRERIVCVMGPIDDSVASLVIAQLLFLQSESNKKP
IHMYINSPGGVVTAGLAIYDTMQYILNPICTWCVGQAASMGSLLLAAGTP
GMRHSLPNSRIMIHQPSAIQAEEIMKLKKQLYNIYAKHTKQSLQVIESAM
ERDRYMSPMEAQEFGILDKVLVHP
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 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

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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)		E82 I84 H116 Y118 W146 V148
Binding residue
(residue number reindexed from 1)		E18 I20 H52 Y54 W82 V84
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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