Structure of PDB 1n46 Chain A Binding Site BS01

Receptor Information
>1n46 Chain A (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPEPTDEEWELIKTVTEAHVATNAQWKQKRKFLPEDIGQAPIVNAPEGGK
VDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIM
SLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSF
NLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHH
VTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED
Ligand information
Ligand IDPFA
InChIInChI=1S/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26)
InChIKeyRXQAVKWRCZYGMV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C3C=NN(c2cc(c(Oc1cc(c(O)cc1)C(C)C)c(c2)C)C)C(=O)N3
OpenEye OEToolkits 1.5.0Cc1cc(cc(c1Oc2ccc(c(c2)C(C)C)O)C)N3C(=O)NC(=O)C=N3
CACTVS 3.341CC(C)c1cc(Oc2c(C)cc(cc2C)N3N=CC(=O)NC3=O)ccc1O
FormulaC20 H21 N3 O4
Name[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]-6-AZAURACIL;
2-[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]-2H-[1,2,4]TRIAZINE-3,5-DIONE
ChEMBLCHEMBL125381
DrugBankDB03181
ZINCZINC000002047672
PDB chain1n46 Chain A Residue 462 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1n46 Discovery of a Novel Series of 6-Azauracil-Based Thyroid Hormone Receptor Ligands: Potent, TRbeta Subtype-Selective Thyromimetics
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I276 A279 R282 M310 M313 R316 A317 R320 L330 N331 L346 H435 M442 F455
Binding residue
(residue number reindexed from 1)		I63 A66 R69 M97 M100 R103 A104 R107 L117 N118 L133 H222 M229 F242
Annotation score1
Binding affinityMOAD: Ki=0.03nM
PDBbind-CN: -logKd/Ki=10.52,Ki=0.03nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1n46, PDBe:1n46, PDBj:1n46
PDBsum1n46
PubMed12565933
UniProtP10828|THB_HUMAN Thyroid hormone receptor beta (Gene Name=THRB)

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