Chlorine in PDB 7rwh: Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Agi-41998

Enzymatic activity of Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Agi-41998

All present enzymatic activity of Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Agi-41998:
2.5.1.6;

Protein crystallography data

The structure of Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Agi-41998, PDB code: 7rwh 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) 35.95 / 1.17
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 68.56, 94.11, 116.69, 90, 90, 90
R / Rfree (%) 11.4 / 13.4

Other elements in 7rwh:

The structure of Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Agi-41998 also contains other interesting chemical elements:

Magnesium (Mg) 3 atoms
Fluorine (F) 3 atoms
Bromine (Br) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Agi-41998 (pdb code 7rwh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Agi-41998, PDB code: 7rwh:

Chlorine binding site 1 out of 1 in 7rwh

Go back to Chlorine Binding Sites List in 7rwh
Chlorine binding site 1 out of 1 in the Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Agi-41998


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 Agi-41998 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl409

b:13.1
occ:1.00
 HE2 A:HIS29 2.3 10.8 0.0
HZ2 A:LYS181 2.4 13.1 1.0
HZ1 A:LYS265 2.5 14.8 1.0
H4' A:SAM401 3.0 11.8 1.0
NE2 A:HIS29 3.1 9.1 1.0
NZ A:LYS181 3.1 10.9 1.0
HZ3 A:LYS181 3.1 13.1 1.0
NZ A:LYS265 3.3 12.3 1.0
O A:HOH915 3.3 33.5 1.0
HE1 A:HIS29 3.3 10.8 1.0
O A:HOH513 3.5 34.4 1.0
HE3 A:LYS265 3.5 14.9 1.0
CE1 A:HIS29 3.6 9.1 1.0
HE2 A:LYS265 3.6 14.9 1.0
C5' A:SAM401 3.7 12.6 1.0
HE3 A:LYS181 3.7 12.4 1.0
CE A:LYS265 3.7 12.4 1.0
HZ1 A:LYS181 3.8 13.1 1.0
HZ2 A:LYS265 3.8 14.8 1.0
HZ3 A:LYS265 3.8 14.8 1.0
C4' A:SAM401 3.8 9.8 1.0
CE A:LYS181 3.9 10.4 1.0
HD2 A:LYS181 3.9 11.8 1.0
O A:HOH565 4.0 20.4 1.0
HO3' A:SAM401 4.0 12.4 1.0
OD2 A:ASP258 4.1 15.4 1.0
OD2 A:ASP31 4.2 10.3 1.0
O3' A:SAM401 4.2 10.4 1.0
CD2 A:HIS29 4.3 9.7 1.0
O A:HOH637 4.5 35.0 1.0
CD A:LYS181 4.5 9.9 1.0
O A:HOH590 4.6 11.8 1.0
HD2 A:HIS29 4.7 11.5 1.0
C3' A:SAM401 4.7 8.9 1.0
HE2 A:LYS181 4.8 12.4 1.0
HG2 A:SAM401 4.8 21.5 1.0
HG12 A:VAL25 4.8 9.4 1.0
ND1 A:HIS29 4.9 9.2 1.0
O4' A:SAM401 5.0 9.2 1.0

Reference:

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
Page generated: Tue Jul 30 03:55:49 2024

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