Structure of PDB 5jim Chain A Binding Site BS01

Receptor Information
>5jim Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTNP
Ligand information
Ligand IDP8S
InChIInChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)
InChIKeyYFSUTJLHUFNCNZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
OpenEye OEToolkits 1.7.6C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
ACDLabs 12.01FC(F)(C(F)(F)S(=O)(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
FormulaC8 H F17 O3 S
Nameheptadecafluoro-1-octanesulfonic acid;
perfluorooctane sulfonate
ChEMBLCHEMBL1876554
DrugBank
ZINCZINC000038141428
PDB chain5jim Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jim Structure-Based Virtual Screening Protocol for in Silico Identification of Potential Thyroid Disrupting Chemicals Targeting Transthyretin.
Resolution1.26 Å
Binding residue
(original residue number in PDB)		K15 L17 A108 L110
Binding residue
(residue number reindexed from 1)		K6 L8 A99 L101
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.99,IC50=103uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005179 hormone activity
GO:0005515 protein binding
GO:0042802 identical protein binding
GO:0070324 thyroid hormone binding
Biological Process
GO:0006144 purine nucleobase metabolic process
GO:0007165 signal transduction
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0035578 azurophil granule lumen
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5jim, PDBe:5jim, PDBj:5jim
PDBsum5jim
PubMed27668830
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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