Structure of PDB 5l4f Chain B Binding Site BS01

Receptor Information
>5l4f 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]
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLT
TEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAA
LLSPYSYSTTAVVTN
Ligand information
Ligand ID6J1
InChIInChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14/h2-3,10H,1H3
InChIKeyHOYRZHJJAHRMLL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1cc(c(c(c1)[N+](=O)[O-])O)[N+](=O)[O-]
CACTVS 3.385Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])=O
FormulaC7 H6 N2 O5
Name2,6-Dinitro-p-cresol
ChEMBLCHEMBL3183545
DrugBank
ZINCZINC000001665962
PDB chain5l4f 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5l4f Structure-Based Virtual Screening Protocol for in Silico Identification of Potential Thyroid Disrupting Chemicals Targeting Transthyretin.
Resolution1.48 Å
Binding residue
(original residue number in PDB)		A108 L110 S117 T118 T119
Binding residue
(residue number reindexed from 1)		A99 L101 S108 T109 T110
Annotation score1
Binding affinityMOAD: Kd=1.3uM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5l4f, PDBe:5l4f, PDBj:5l4f
PDBsum5l4f
PubMed27668830
UniProtP02766|TTHY_HUMAN Transthyretin (Gene Name=TTR)

[Back to BioLiP]