Fluorine in PDB 7wmo: A Novel Chemical Derivative(92) of Thrb Agonist

The structure of A Novel Chemical Derivative(92) of Thrb Agonist, PDB code: 7wmo was solved by B.Q.Yao, Y.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.70 / 2.56
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	106.558, 106.558, 56.681, 90, 90, 90
R / Rfree (%)	21.5 / 24.1

The binding sites of Fluorine atom in the A Novel Chemical Derivative(92) of Thrb Agonist (pdb code 7wmo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the A Novel Chemical Derivative(92) of Thrb Agonist, PDB code: 7wmo:

Fluorine binding site 1 out of 1 in the A Novel Chemical Derivative(92) of Thrb Agonist


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of A Novel Chemical Derivative(92) of Thrb Agonist within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:96.1 occ:1.00 F30 A:9IW501 0.0 96.1 1.0 C22 A:9IW501 1.4 88.3 1.0 C21 A:9IW501 2.3 85.2 1.0 C23 A:9IW501 2.4 91.3 1.0 CB A:LEU450 3.1 61.3 1.0 C A:LEU450 3.2 55.6 1.0 N A:PHE451 3.3 53.7 1.0 O A:LEU450 3.4 54.1 1.0 C24 A:9IW501 3.6 91.2 1.0 C20 A:9IW501 3.6 82.5 1.0 CA A:LEU450 3.7 59.8 1.0 CA A:PHE451 3.8 51.7 1.0 CG A:PHE451 3.8 55.4 1.0 CD1 A:PHE451 3.8 58.4 1.0 CD2 A:PHE451 4.0 55.5 1.0 CE1 A:PHE451 4.1 59.5 1.0 C25 A:9IW501 4.1 86.9 1.0 CE2 A:PHE451 4.2 56.6 1.0 CZ A:PHE451 4.3 58.6 1.0 CB A:PHE451 4.4 53.0 1.0 CG A:LEU450 4.4 64.7 1.0 CD1 A:LEU450 4.5 65.7 1.0 CB A:CYS446 4.7 94.6 1.0 O30 A:9IW501 4.7 99.2 1.0 N A:LEU450 4.8 61.3 1.0 SG A:CYS446 4.8 101.8 1.0 C28 A:9IW501 4.8 74.7 1.0 O A:PRO447 4.8 75.0 1.0 OG1 A:THR273 4.8 64.5 1.0 O29 A:9IW501 4.9 70.5 1.0

Q.Li, B.Yao, S.Zhao, Z.Lu, Y.Zhang, Q.Xiang, X.Wu, H.Yu, C.Zhang, J.Li, X.Zhuang, D.Wu, Y.Li, Y.Xu. Discovery of A Highly Selective and H435R-Sensitive Thyroid Hormone Receptor Beta Agonist. J.Med.Chem. V. 65 7193 2022.
ISSN: ISSN 0022-2623
PubMed: 35507418
DOI: 10.1021/ACS.JMEDCHEM.2C00144