Fluorine 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:

Chlorine (Cl) 1 atom
Magnesium (Mg) 3 atoms
Bromine (Br) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Agi-41998, PDB code: 7rwh:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7rwh

Go back to Fluorine Binding Sites List in 7rwh
Fluorine binding site 1 out of 3 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 Fluorine with other atoms in the F 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:F402

b:10.0
occ:1.00
 F30 A:7UI402 0.0 10.0 1.0
C29 A:7UI402 1.3 9.0 1.0
F31 A:7UI402 2.1 10.6 1.0
F32 A:7UI402 2.2 10.4 1.0
C13 A:7UI402 2.3 9.0 1.0
H132 A:7UI402 2.5 10.8 1.0
H131 A:7UI402 2.6 10.8 1.0
HE2 A:PHE20 3.5 11.4 1.0
N12 A:7UI402 3.6 9.2 1.0
H121 A:7UI402 4.0 10.9 1.0
CE2 A:PHE20 4.1 9.6 1.0
HD2 A:PHE20 4.4 9.6 1.0
N7 A:7UI402 4.5 8.6 1.0
C8 A:7UI402 4.5 8.3 1.0
CD2 A:PHE20 4.6 8.0 1.0
CZ A:PHE20 4.9 9.1 1.0
HZ A:PHE20 5.0 10.9 1.0

Fluorine binding site 2 out of 3 in 7rwh

Go back to Fluorine Binding Sites List in 7rwh
Fluorine binding site 2 out of 3 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 Fluorine with other atoms in the F binding site number 2 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:F402

b:10.6
occ:1.00
 F31 A:7UI402 0.0 10.6 1.0
C29 A:7UI402 1.3 9.0 1.0
F30 A:7UI402 2.1 10.0 1.0
F32 A:7UI402 2.2 10.4 1.0
C13 A:7UI402 2.4 9.0 1.0
H132 A:7UI402 2.6 10.8 1.0
N12 A:7UI402 2.8 9.2 1.0
H131 A:7UI402 3.2 10.8 1.0
H121 A:7UI402 3.2 10.9 1.0
C8 A:7UI402 3.3 8.3 1.0
N7 A:7UI402 3.3 8.6 1.0
H231 A:7UI402 4.2 12.0 1.0
C23 A:7UI402 4.3 10.1 1.0
N9 A:7UI402 4.4 8.4 1.0
C4 A:7UI402 4.4 8.2 1.0
HE2 A:PHE20 4.5 11.4 1.0
C24 A:7UI402 4.6 10.6 1.0
H241 A:7UI402 4.6 12.7 1.0
C22 A:7UI402 4.8 8.7 1.0

Fluorine binding site 3 out of 3 in 7rwh

Go back to Fluorine Binding Sites List in 7rwh
Fluorine binding site 3 out of 3 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 Fluorine with other atoms in the F binding site number 3 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:F402

b:10.4
occ:1.00
 F32 A:7UI402 0.0 10.4 1.0
C29 A:7UI402 1.3 9.0 1.0
F31 A:7UI402 2.2 10.6 1.0
F30 A:7UI402 2.2 10.0 1.0
C13 A:7UI402 2.3 9.0 1.0
H131 A:7UI402 2.5 10.8 1.0
H121 A:7UI402 2.7 10.9 1.0
N12 A:7UI402 2.8 9.2 1.0
H132 A:7UI402 3.2 10.8 1.0
C8 A:7UI402 4.0 8.3 1.0
N7 A:7UI402 4.6 8.6 1.0
N9 A:7UI402 4.9 8.4 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: Fri Aug 2 12:37:49 2024

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