Fluorine 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:

Chlorine (Cl) 2 atoms

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-43192 (pdb code 7rwg). 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-43192, PDB code: 7rwg:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7rwg

Go back to Fluorine Binding Sites List in 7rwg
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-43192


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-43192 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F408

b:6.6
occ:1.00
 FAV A:7UN408 0.0 6.6 1.0
CAU A:7UN408 1.3 6.0 1.0
FAW A:7UN408 2.1 7.3 1.0
FAX A:7UN408 2.1 6.8 1.0
CAT A:7UN408 2.4 5.8 1.0
H6L A:7UN408 2.6 7.0 1.0
NAH A:7UN408 2.8 5.9 1.0
HAT A:7UN408 3.1 7.0 1.0
HAH A:7UN408 3.2 7.1 1.0
N3 A:7UN408 3.2 5.6 1.0
C2 A:7UN408 3.2 5.8 1.0
HAO A:7UN408 4.1 7.9 1.0
CAO A:7UN408 4.2 6.6 1.0
N1 A:7UN408 4.3 5.9 1.0
C4 A:7UN408 4.3 5.5 1.0
HE2 A:PHE20 4.4 7.4 1.0
CAP A:7UN408 4.6 6.8 1.0
HAP A:7UN408 4.7 8.1 1.0
CAN A:7UN408 4.7 5.6 1.0
CAG A:7UN408 5.0 6.0 1.0

Fluorine binding site 2 out of 3 in 7rwg

Go back to Fluorine Binding Sites List in 7rwg
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-43192


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-43192 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F408

b:7.3
occ:1.00
 FAW A:7UN408 0.0 7.3 1.0
CAU A:7UN408 1.3 6.0 1.0
FAV A:7UN408 2.1 6.6 1.0
FAX A:7UN408 2.2 6.8 1.0
CAT A:7UN408 2.3 5.8 1.0
HAT A:7UN408 2.5 7.0 1.0
HAH A:7UN408 2.8 7.1 1.0
NAH A:7UN408 2.8 5.9 1.0
H6L A:7UN408 3.1 7.0 1.0
C2 A:7UN408 4.0 5.8 1.0
N3 A:7UN408 4.5 5.6 1.0
N1 A:7UN408 4.8 5.9 1.0

Fluorine binding site 3 out of 3 in 7rwg

Go back to Fluorine Binding Sites List in 7rwg
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-43192


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-43192 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F408

b:6.8
occ:1.00
 FAX A:7UN408 0.0 6.8 1.0
CAU A:7UN408 1.3 6.0 1.0
FAV A:7UN408 2.1 6.6 1.0
FAW A:7UN408 2.2 7.3 1.0
CAT A:7UN408 2.4 5.8 1.0
H6L A:7UN408 2.5 7.0 1.0
HAT A:7UN408 2.6 7.0 1.0
HE2 A:PHE20 3.5 7.4 1.0
NAH A:7UN408 3.6 5.9 1.0
HAH A:7UN408 4.0 7.1 1.0
CE2 A:PHE20 4.1 6.2 1.0
N3 A:7UN408 4.4 5.6 1.0
HD2 A:PHE20 4.5 6.8 1.0
C2 A:7UN408 4.5 5.8 1.0
CD2 A:PHE20 4.6 5.6 1.0
CZ A:PHE20 4.8 6.3 1.0
HZ A:PHE20 4.9 7.6 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: Fri Aug 2 12:37:02 2024

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