Structure of PDB 8w7c Chain E Binding Site BS01

Receptor Information
>8w7c Chain E (length=175) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLIPIVVDIYSRLLRERIVCVMGPIDDSVASLVIAQLLFLQSESNKKPIH
MYINSPGGVVTAGLAIYDTMQYILNPICTWCVGQAASMGSLLLAAGTPGM
RHSLPNSRIMIHQPSATDIAIQAEEIMKLKKQLYNIYAKHTKQSLQVIES
AMERDRYMSPMEAQEFGILDKVLVH
Ligand information
Ligand IDR89
InChIInChI=1S/C24H20ClF3N4O/c25-19-3-1-2-17(12-19)13-30-10-8-21-20(15-30)22(33)32(23-29-9-11-31(21)23)14-16-4-6-18(7-5-16)24(26,27)28/h1-7,9,11-12H,8,10,13-15H2
InChIKeyYLOGPPCKNRATOS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CN2CCC3=C(C2)C(=O)N(c4n3ccn4)Cc5ccc(cc5)C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(Cl)c4)C3)n5ccnc25)cc1
FormulaC24 H20 Cl F3 N4 O
Name11-[(3-chlorophenyl)methyl]-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5-trien-8-one
ChEMBL
DrugBank
ZINC
PDB chain8w7c 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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PDB8w7c Activation of mitochondrial Caseinolytic Protease P (ClpP) induces selective cancer cell lethality
Resolution3.0 Å
Binding residue
(original residue number in PDB)		R78 L79 E82 I84 H116 Y118 W146 L170
Binding residue
(residue number reindexed from 1)		R12 L13 E16 I18 H50 Y52 W80 L104
Annotation score1
External links
PDB RCSB:8w7c, PDBe:8w7c, PDBj:8w7c
PDBsum8w7c
PubMed
UniProtQ16740|CLPP_HUMAN ATP-dependent Clp protease proteolytic subunit, mitochondrial (Gene Name=CLPP)

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