Fluorine in PDB 8qe2: Crystal Structure of Human MAT2A Bound to S-Adenosylmethionine and Compound 21

All present enzymatic activity of Crystal Structure of Human MAT2A Bound to S-Adenosylmethionine and Compound 21:
2.5.1.6;

The structure of Crystal Structure of Human MAT2A Bound to S-Adenosylmethionine and Compound 21, PDB code: 8qe2 was solved by M.Schimpl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	58.85 / 1.11
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	68.16, 94.01, 116.647, 90, 90, 90
R / Rfree (%)	16.3 / 18.1

The binding sites of Fluorine atom in the Crystal Structure of Human MAT2A Bound to S-Adenosylmethionine and Compound 21 (pdb code 8qe2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human MAT2A Bound to S-Adenosylmethionine and Compound 21, PDB code: 8qe2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human MAT2A Bound to S-Adenosylmethionine and Compound 21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human MAT2A Bound to S-Adenosylmethionine and Compound 21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:7.9 occ:1.00 F1 A:U7X401 0.0 7.9 1.0 C21 A:U7X401 1.3 7.2 1.0 F A:U7X401 2.2 7.9 1.0 O1 A:U7X401 2.2 7.2 1.0 C20 A:U7X401 2.7 7.4 1.0 O A:GLY273 3.2 7.0 1.0 C22 A:U7X401 3.3 8.1 1.0 C19 A:U7X401 3.4 7.1 1.0 CE2 A:PHE20 3.7 7.3 1.0 CZ A:PHE20 3.9 7.3 1.0 C A:GLY273 4.2 6.0 1.0 C23 A:U7X401 4.4 8.2 1.0 C18 A:U7X401 4.4 7.6 1.0 O A:HOH629 4.5 6.9 0.5 O A:HOH657 4.5 7.3 1.0 CA A:TRP274 4.6 6.0 1.0 O A:GLY275 4.8 6.2 1.0 N A:TRP274 4.8 5.6 1.0 C17 A:U7X401 4.9 7.8 1.0 CD2 A:PHE20 5.0 7.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human MAT2A Bound to S-Adenosylmethionine and Compound 21


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human MAT2A Bound to S-Adenosylmethionine and Compound 21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:7.9 occ:1.00 F A:U7X401 0.0 7.9 1.0 C21 A:U7X401 1.4 7.2 1.0 F1 A:U7X401 2.2 7.9 1.0 O1 A:U7X401 2.2 7.2 1.0 C20 A:U7X401 2.9 7.4 1.0 C22 A:U7X401 2.9 8.1 1.0 O A:HOH629 3.3 6.9 0.5 O A:HOH564 3.4 8.2 1.0 O A:GLY275 3.6 6.2 1.0 O A:HOH897 4.1 6.9 0.5 C19 A:U7X401 4.2 7.1 1.0 C23 A:U7X401 4.3 8.2 1.0 O A:GLY273 4.3 7.0 1.0 C A:GLY275 4.7 5.8 1.0 O A:HOH657 4.7 7.3 1.0 O A:HOH776 4.8 7.1 1.0 N A:GLY275 4.9 5.9 1.0

S.J.Atkinson, S.K.Bagal, A.Argyrou, S.Askin, T.Cheung, E.Chiarparin, M.Coen, I.T.Collie, I.L.Dale, C.De Fusco, K.Dillman, L.Evans, L.J.Feron, A.J.Foster, M.Grondine, V.Kantae, G.M.Lamont, S.Lamont, J.T.Lynch, S.Nilsson Lill, G.R.Robb, J.Saeh, M.Schimpl, J.S.Scott, J.Smith, B.Srinivasan, S.Tentarelli, M.Vazquez-Chantada, D.Wagner, J.J.Walsh, D.Watson, B.Williamson. Development of A Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem. 2024.
ISSN: ISSN 0022-2623
PubMed: 38466661
DOI: 10.1021/ACS.JMEDCHEM.3C01860