Fluorine in PDB 5h25: Eed in Complex with PRC2 Allosteric Inhibitor Compound 11

All present enzymatic activity of Eed in Complex with PRC2 Allosteric Inhibitor Compound 11:
2.1.1.43;

The structure of Eed in Complex with PRC2 Allosteric Inhibitor Compound 11, PDB code: 5h25 was solved by K.Zhao, M.Zhao, X.Luo, H.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.94 / 2.88
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.747, 179.379, 50.396, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 27.4

The binding sites of Fluorine atom in the Eed in Complex with PRC2 Allosteric Inhibitor Compound 11 (pdb code 5h25). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Eed in Complex with PRC2 Allosteric Inhibitor Compound 11, PDB code: 5h25:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Eed in Complex with PRC2 Allosteric Inhibitor Compound 11


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Eed in Complex with PRC2 Allosteric Inhibitor Compound 11 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:62.9 occ:1.00 F15 A:LQH501 0.0 62.9 1.0 C10 A:LQH501 1.3 57.9 1.0 C14 A:LQH501 2.4 53.4 1.0 C5 A:LQH501 2.4 55.5 1.0 C2 A:LQH501 2.9 54.0 1.0 N1 A:LQH501 3.2 55.8 1.0 ND2 A:ASN146 3.2 58.1 1.0 C4 A:LQH501 3.3 56.9 1.0 OH A:TYR148 3.6 60.8 1.0 CE1 A:TYR148 3.6 42.2 1.0 C19 A:LQH501 3.6 51.4 1.0 C11 A:LQH501 3.7 52.6 1.0 C6 A:LQH501 3.9 49.5 1.0 CZ A:PHE97 3.9 39.1 1.0 CZ A:TYR148 3.9 55.3 1.0 C16 A:LQH501 4.1 51.5 1.0 C3 A:LQH501 4.3 55.6 1.0 CE2 A:PHE97 4.3 40.7 1.0 C9 A:LQH501 4.3 59.8 1.0 CG A:ASN146 4.5 64.7 1.0 CE1 A:PHE97 4.6 39.9 1.0 CD1 A:TYR148 4.7 41.1 1.0 N8 A:LQH501 4.8 60.0 1.0 C12 A:LQH501 5.0 47.7 1.0

Fluorine binding site 2 out of 2 in the Eed in Complex with PRC2 Allosteric Inhibitor Compound 11


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Eed in Complex with PRC2 Allosteric Inhibitor Compound 11 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:62.8 occ:1.00 F15 B:LQH501 0.0 62.8 1.0 C10 B:LQH501 1.3 60.8 1.0 C14 B:LQH501 2.4 56.6 1.0 C5 B:LQH501 2.4 59.7 1.0 C2 B:LQH501 3.0 60.9 1.0 ND2 B:ASN146 3.2 62.4 1.0 C4 B:LQH501 3.3 62.9 1.0 N1 B:LQH501 3.3 61.7 1.0 CE1 B:TYR148 3.5 48.0 1.0 OH B:TYR148 3.6 61.5 1.0 C19 B:LQH501 3.6 53.1 1.0 C11 B:LQH501 3.7 53.8 1.0 CZ B:PHE97 3.8 37.7 1.0 C6 B:LQH501 3.9 59.7 1.0 CZ B:TYR148 4.0 56.8 1.0 CE2 B:PHE97 4.0 39.8 1.0 C16 B:LQH501 4.1 51.7 1.0 CG B:ASN146 4.4 73.8 1.0 C3 B:LQH501 4.5 61.4 1.0 CD1 B:TYR148 4.6 47.5 1.0 CE1 B:PHE97 4.7 38.2 1.0 C9 B:LQH501 4.8 65.0 1.0

Y.Huang, J.Zhang, Z.Yu, H.Zhang, Y.Wang, A.Lingel, W.Qi, J.Gu, K.Zhao, M.D.Shultz, L.Wang, X.Fu, Y.Sun, Q.Zhang, X.Jiang, J.Zhang, C.Zhang, L.Li, J.Zeng, L.Feng, C.Zhang, Y.Liu, M.Zhang, L.Zhang, M.Zhao, Z.Gao, X.Liu, D.Fang, H.Guo, Y.Mi, T.Gabriel, M.P.Dillon, P.Atadja, C.Oyang. Discovery of First-in-Class, Potent, and Orally Bioavailable Embryonic Ectoderm Development (Eed) Inhibitor with Robust Anticancer Efficacy J. Med. Chem. V. 60 2215 2017.
ISSN: ISSN 1520-4804
PubMed: 28092155
DOI: 10.1021/ACS.JMEDCHEM.6B01576