Structure of PDB 6knw Chain A Binding Site BS02

Receptor Information
>6knw Chain A (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQAPIKVDLE
AFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRA
AVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDD
TEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHF
WPKLLMKVTDLRMIGACHASHFLHMKVECPTELFPPLFLEVFE
Ligand information
Ligand ID8HO
InChIInChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
InChIKeyYOZBGTLTNGAVFU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c2cc(ccc2c(c(n1)C(=O)NCC(=O)O)O)Oc3ccccc3
CACTVS 3.385Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccccc3)cc12
FormulaC19 H16 N2 O5
Name2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid
ChEMBLCHEMBL2338329
DrugBankDB04847
ZINCZINC000071257465
PDB chain6knw Chain A Residue 501 [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]
PDB6knw Revealing a Mutant-Induced Receptor Allosteric Mechanism for the Thyroid Hormone Resistance.
Resolution2.67 Å
Binding residue
(original residue number in PDB)		F269 F272 I275 I276 R282 M310 M313 R316 A317 L330 L346 M442
Binding residue
(residue number reindexed from 1)		F52 F55 I58 I59 R65 M93 M96 R99 A100 L113 L129 M225
Annotation score1
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:6knw, PDBe:6knw, PDBj:6knw
PDBsum6knw
PubMed31655060
UniProtP10828|THB_HUMAN Thyroid hormone receptor beta (Gene Name=THRB)

[Back to BioLiP]