Chlorine in PDB 7rw7: Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Compound 9

All present enzymatic activity of Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Compound 9:
2.5.1.6;

The structure of Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Compound 9, PDB code: 7rw7 was solved by L.Jin, A.K.Padyana, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.00 / 1.19
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	68.102, 93.997, 116.356, 90, 90, 90
R / Rfree (%)	19.9 / 23.6

The binding sites of Chlorine atom in the Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Compound 9 (pdb code 7rw7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Compound 9, PDB code: 7rw7:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Compound 9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Compound 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:10.1 occ:1.00 NE2 A:HIS29 3.1 8.0 1.0 O A:HOH841 3.1 20.1 1.0 NZ A:LYS181 3.2 7.4 1.0 NZ A:LYS265 3.3 9.1 1.0 C5' A:SAM401 3.4 8.9 1.0 CE1 A:HIS29 3.6 7.5 1.0 O A:HOH585 3.6 18.2 1.0 CE A:LYS265 3.7 8.2 1.0 C4' A:SAM401 3.8 7.9 1.0 CE A:LYS181 3.9 7.7 1.0 OD2 A:ASP31 4.1 8.3 1.0 OD2 A:ASP258 4.2 11.3 1.0 O A:HOH593 4.2 13.3 1.0 O3' A:SAM401 4.3 7.9 1.0 CD2 A:HIS29 4.3 8.4 1.0 O A:HOH618 4.4 29.9 1.0 CD A:LYS181 4.4 7.0 1.0 O A:HOH610 4.6 7.7 1.0 C3' A:SAM401 4.6 7.4 1.0 ND1 A:HIS29 4.9 8.2 1.0 O4' A:SAM401 4.9 7.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Compound 9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Compound 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:11.8 occ:0.60 O A:HOH1142 3.0 11.9 1.0 N A:SAM401 3.1 8.7 1.0 CB A:SAM401 3.4 9.4 1.0 CG A:SAM401 3.6 9.2 1.0 CA A:SAM401 3.7 8.3 1.0 OD1 A:ASP258 4.4 9.1 1.0 C A:SAM401 4.4 7.4 1.0 OXT A:SAM401 4.9 7.6 1.0 O A:SAM401 5.0 7.9 1.0

M.Li, Z.Konteatis, N.Nagaraja, Y.Chen, S.Zhou, G.Ma, S.Gross, K.Marjon, M.L.Hyer, E.Mandley, M.Lein, A.K.Padyana, L.Jin, S.Tong, R.Peters, J.Murtie, J.Travins, M.Medeiros, P.Liu, V.Frank, E.T.Judd, S.A.Biller, K.M.Marks, Z.Sui, S.K.Reznik. Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads. J.Med.Chem. V. 65 4600 2022.
ISSN: ISSN 0022-2623
PubMed: 35293760
DOI: 10.1021/ACS.JMEDCHEM.1C01595