Chlorine in PDB 7rwg: "Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Agi-43192

Enzymatic activity of "Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Agi-43192

All present enzymatic activity of "Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Agi-43192:
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-43192, PDB code: 7rwg 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) 39.95 / 0.97
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 67.99, 93.72, 116.19, 90, 90, 90
R / Rfree (%) 12.3 / 13.6

Other elements in 7rwg:

The structure of "Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Agi-43192 also contains other interesting chemical elements:

Fluorine (F) 3 atoms

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-43192 (pdb code 7rwg). 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 Agi-43192, PDB code: 7rwg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7rwg

Go back to Chlorine Binding Sites List in 7rwg
Chlorine binding site 1 out of 2 in the "Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Agi-43192


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-43192 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:7.4
occ:1.00
 HE2 A:HIS29 2.3 6.6 0.0
HZ2 A:LYS181 2.4 6.3 1.0
HZ3 A:LYS265 2.5 8.6 1.0
H4' A:SAM401 2.9 5.6 1.0
NE2 A:HIS29 3.1 5.5 1.0
O A:HOH804 3.1 11.3 1.0
NZ A:LYS181 3.2 5.3 1.0
HZ3 A:LYS181 3.2 6.3 1.0
HE1 A:HIS29 3.3 6.2 1.0
NZ A:LYS265 3.4 7.2 1.0
C5' A:SAM401 3.4 5.9 1.0
HE2 A:LYS265 3.5 8.6 1.0
HE3 A:LYS265 3.5 8.6 1.0
O A:HOH545 3.5 11.7 1.0
CE1 A:HIS29 3.6 5.2 1.0
CE A:LYS265 3.7 7.1 1.0
HE3 A:LYS181 3.7 5.8 1.0
C4' A:SAM401 3.7 4.7 1.0
HZ1 A:LYS265 3.8 8.6 1.0
HZ1 A:LYS181 3.8 6.3 1.0
HD2 A:LYS181 3.9 6.1 1.0
HZ2 A:LYS265 3.9 8.6 1.0
CE A:LYS181 3.9 4.9 1.0
OD2 A:ASP31 4.1 5.9 1.0
O A:HOH949 4.1 20.4 1.0
OD2 A:ASP258 4.1 7.0 1.0
O3' A:SAM401 4.2 5.0 1.0
O A:HOH646 4.2 10.7 1.0
O A:HOH513 4.2 39.0 1.0
HO3' A:SAM401 4.3 6.0 1.0
CD2 A:HIS29 4.3 5.3 1.0
CD A:LYS181 4.5 5.1 1.0
C3' A:SAM401 4.6 4.5 1.0
HD2 A:HIS29 4.6 6.4 1.0
O A:HOH590 4.6 6.0 1.0
HG12 A:VAL25 4.8 5.8 1.0
HE2 A:LYS181 4.8 5.8 1.0
HG2 A:SAM401 4.8 7.7 1.0
HG1 A:SAM401 4.8 7.7 1.0
ND1 A:HIS29 4.8 5.8 1.0
O4' A:SAM401 4.9 4.9 1.0
HD3 A:LYS181 5.0 6.1 1.0

Chlorine binding site 2 out of 2 in 7rwg

Go back to Chlorine Binding Sites List in 7rwg
Chlorine binding site 2 out of 2 in the "Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Agi-43192


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 Agi-43192 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:7.9
occ:1.00
 CLAY A:7UN408 0.0 7.9 1.0
CAQ A:7UN408 1.7 6.7 1.0
CAP A:7UN408 2.7 6.8 1.0
CAR A:7UN408 2.7 6.5 1.0
HAP A:7UN408 2.8 8.1 1.0
HAR A:7UN408 2.8 7.8 1.0
HA A:TRP274 3.2 5.3 1.0
O A:GLY273 3.5 5.6 1.0
O A:HOH606 3.6 6.8 1.0
H A:GLY275 3.7 5.5 1.0
HZ A:PHE20 3.7 7.6 1.0
O A:GLY275 3.7 5.1 1.0
O A:HOH856 3.8 5.5 1.0
HE2 A:PHE20 3.9 7.4 1.0
O A:HOH598 3.9 6.0 0.5
CAS A:7UN408 4.0 6.1 1.0
N A:GLY275 4.0 4.6 1.0
CAO A:7UN408 4.0 6.6 1.0
CA A:TRP274 4.1 4.4 1.0
C A:TRP274 4.2 4.5 1.0
CZ A:PHE20 4.3 6.3 1.0
CE2 A:PHE20 4.4 6.2 1.0
CAN A:7UN408 4.5 5.6 1.0
C A:GLY273 4.5 4.8 1.0
C A:GLY275 4.5 4.3 1.0
O A:HOH1078 4.5 7.1 0.5
HAS A:7UN408 4.7 7.3 1.0
HAO A:7UN408 4.8 7.9 1.0
CA A:GLY275 4.8 4.7 1.0
N A:TRP274 4.8 4.6 1.0
HE3 A:TRP274 4.8 6.3 1.0
HA2 A:GLY275 5.0 5.6 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 03:55:44 2024

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