7WMO: A novel chemical derivative(92) of THRB agonist

A novel chemical derivative(92) of THRB agonist. Determined by X-ray diffraction at 2.56 Å resolution. Released 18 May 2022.

Method: X-ray diffraction
Resolution: 2.56 Å
Organism: Homo sapiens
Chains: 2
Atoms: 2,018
Mol. weight: 31.32 kDa
Ligands: 9IW
Released: 18 May 2022

Explore 7WMO in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

7WMO contains 14 α-helices and 4 β-strands across 2 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 13 helices, 4 β-strands

Element	Residues	Length	Sheet
α-helix	211-215	5
α-helix	216-231	16
β-strand	244-245	2	1
α-helix	269-288	20
α-helix	291-294	4
α-helix	298-318	21
β-strand	322	1	1
β-strand	327-330	4	1
β-strand	334-337	4	1
α-helix	338-341	4
α-helix	342-346	5
α-helix	348-361	14
α-helix	367-378	12
α-helix	389-410	22
α-helix	417-441	25
α-helix	448-450	3
α-helix	453-457	5

Chain B: 1 helix, 0 β-strands

Element	Residues	Length	Sheet
α-helix	743-750	8

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Isoform Beta-2 of Thyroid hormone receptor beta	A	protein	260	Homo sapiens	P10828 (AlphaFold model)
Nuclear receptor coactivator 2	B	protein	11	Homo sapiens	Q15596 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>7WMO_1 Isoform Beta-2 of Thyroid hormone receptor beta (chains A)
EELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQAPIVNAPEG
GKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRY
DPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSS
DRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLH
MKVECPTELFPPLFLEVFED

Sequence of entity 2 (B), FASTA

>7WMO_2 Nuclear receptor coactivator 2 (chains B)
ENALLRYLLDK

Ligands and cofactors

ID	Name	Formula	Copies
9IW	2-[[1-ethoxy-7-[4-(3-fluoranyl-5-methoxy-phenyl)carbonyl-2,6-dimethyl-phenoxy]-…	C30 H27 F N2 O8	1

Primary citation

Discovery of a Highly Selective and H435R-Sensitive Thyroid Hormone Receptor beta Agonist. Li, Q., Yao, B., Zhao, S. et al. J Med Chem (2022) 65:7193-7211. DOI 10.1021/acs.jmedchem.2c00144 · PubMed

Other PDB entries of the same protein (UniProt P10828 (AlphaFold model), which also has an AlphaFold model), best resolution first:

6KKB 1.7 Å, A novel agonist of THRb
2NLL 1.9 Å, Retinoid X receptor-thyroid hormone receptor DNA-binding domain heterodimer bound to…
7WMH 1.97 Å, A novel chemical derivative(56) of THRB agonist
1N46 2.2 Å, Crystal structure of human tr beta ligand-binding domain complexed with a potent…
2J4A 2.2 Å, Human Thyroid hormone receptor beta ligand binding domain in complex with KB131084
3D57 2.2 Å, TR Variant D355R
3GWS 2.2 Å, Crystal Structure of T3-Bound Thyroid Hormone Receptor
2PIN 2.3 Å, Thyroid receptor beta in complex with inhibitor
7WLX 2.39 Å, A novel chemical derivative(53) of THRB agonist
1NQ0 2.4 Å, TR Receptor Mutations Conferring Hormone Resistance and Reduced Corepressor Release…
1NQ2 2.4 Å, Two RTH Mutants with Impaired Hormone Binding
1XZX 2.5 Å, Thyroxine-Thyroid Hormone Receptor Interactions

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