Structure of PDB 8ii2 Chain B Binding Site BS02

Receptor Information
>8ii2 Chain B (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAMHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTN
Ligand information
Ligand IDR75
InChIInChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
InChIKeyWHQCHUCQKNIQEC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)Br)O)Br
CACTVS 3.385CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3
FormulaC17 H12 Br2 O3
Name[3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone;
Benzbromarone
ChEMBLCHEMBL388590
DrugBankDB12319
ZINCZINC000000608205
PDB chain8ii2 Chain B Residue 201 [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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PDB8ii2 Benziodarone and 6-hydroxybenziodarone are potent and selective inhibitors of transthyretin amyloidogenesis.
Resolution1.798 Å
Binding residue
(original residue number in PDB)		K15 L17 A108 L110 S117 T118
Binding residue
(residue number reindexed from 1)		K6 L8 A99 L101 S108 T109
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8ii2, PDBe:8ii2, PDBj:8ii2
PDBsum8ii2
PubMed37311373
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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