Structure of PDB 5l4i Chain B Binding Site BS01

Receptor Information
>5l4i Chain B (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 ID6J3
InChIInChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)
InChIKeyCLOMYZFHNHFSIQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1c(cccc1Cl)Nc2c(cccn2)C(=O)O
CACTVS 3.385Cc1c(Cl)cccc1Nc2ncccc2C(O)=O
FormulaC13 H11 Cl N2 O2
Name2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid
ChEMBLCHEMBL1332971
DrugBankDB09218
ZINCZINC000000001195
PDB chain5l4i Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5l4i Structure-Based Virtual Screening Protocol for in Silico Identification of Potential Thyroid Disrupting Chemicals Targeting Transthyretin.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		K15 L17 S117
Binding residue
(residue number reindexed from 1)		K6 L8 S108
Annotation score1
Binding affinityMOAD: Kd=0.26uM
PDBbind-CN: -logKd/Ki=6.59,Kd=0.26uM
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
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Cellular Component
External links
PDB RCSB:5l4i, PDBe:5l4i, PDBj:5l4i
PDBsum5l4i
PubMed27668830
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

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