Structure of PDB 1nq2 Chain A Binding Site BS01

Receptor Information
>1nq2 Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASAAEELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLP
EDIGQAGKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILL
KGCCMEIMSLRTAVRYEPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFD
LGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEH
YINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLF
LEVFE
Ligand information
Ligand ID4HY
InChIInChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
InChIKeyUOWZUVNAGUAEQC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Ic2cc(Oc1c(I)cc(cc1I)CC(=O)O)ccc2O
CACTVS 3.341OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1Oc2c(cc(cc2I)CC(=O)O)I)I)O
FormulaC14 H9 I3 O4
Name[4-(4-HYDROXY-3-IODO-PHENOXY)-3,5-DIIODO-PHENYL]-ACETIC ACID
ChEMBLCHEMBL41632
DrugBankDB03604
ZINCZINC000004217580
PDB chain1nq2 Chain A Residue 500 [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]
PDB1nq2 Two resistance to thyroid hormone mutants with impaired hormone binding
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F269 F272 I276 A279 M310 M313 T317 L330 N331 L346 H435 M442 F455
Binding residue
(residue number reindexed from 1)		F64 F67 I71 A74 M105 M108 T112 L125 N126 L141 H230 M237 F250
Annotation score1
Binding affinityBindingDB: IC50=0.0407nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1nq2, PDBe:1nq2, PDBj:1nq2
PDBsum1nq2
PubMed12554782
UniProtP10828|THB_HUMAN Thyroid hormone receptor beta (Gene Name=THRB)

[Back to BioLiP]