Structure of PDB 8w7c Chain D Binding Site BS01

Receptor Information
>8w7c Chain D (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 C 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)		L104 F105 S108 T135 Y138
Binding residue
(residue number reindexed from 1)		L38 F39 S42 T69 Y72
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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