Fluorine in PDB 7rw5: Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Compound 1

Enzymatic activity of Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Compound 1

All present enzymatic activity of Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Compound 1:
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 Compound 1, PDB code: 7rw5 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) 37.92 / 2.48
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 68.237, 103.99, 113.972, 90, 93.47, 90
R / Rfree (%) 17.5 / 22.9

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 Compound 1 (pdb code 7rw5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Compound 1, PDB code: 7rw5:

Fluorine binding site 1 out of 1 in 7rw5

Go back to Fluorine Binding Sites List in 7rw5
Fluorine binding site 1 out of 1 in the Crystal Structure of Human Methionine Adenosyltransferase 2A (MAT2A) in Complex with Sam and Allosteric Inhibitor Compound 1


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 Compound 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:50.8
occ:1.00
 FAV B:7U2402 0.0 50.8 1.0
CAU B:7U2402 1.4 46.7 1.0
CAT B:7U2402 2.4 49.9 1.0
CAW B:7U2402 2.4 43.2 1.0
CAS B:7U2402 2.9 52.3 1.0
CE2 B:PHE20 3.1 21.8 1.0
CAM B:7U2402 3.2 44.0 1.0
CD2 A:LEU315 3.2 24.3 1.0
CBA B:7U2402 3.3 45.3 1.0
NAR B:7U2402 3.6 50.8 1.0
CAX B:7U2402 3.7 39.5 1.0
CAZ B:7U2402 3.7 44.4 1.0
CAK B:7U2402 3.8 41.8 1.0
CZ B:PHE20 3.9 21.5 1.0
CAL B:7U2402 4.0 45.3 1.0
CD2 B:PHE20 4.1 25.6 1.0
CAY B:7U2402 4.2 37.7 1.0
CE1 A:PHE139 4.2 26.6 1.0
CAQ B:7U2402 4.6 48.2 1.0
CG A:LEU315 4.6 28.6 1.0
CAJ B:7U2402 4.6 44.9 1.0
CBB B:7U2402 4.6 46.3 1.0
CZ A:PHE139 4.7 24.7 1.0
CB A:ALA276 4.9 24.0 1.0
N3 B:7U2402 5.0 48.3 1.0
O B:GLY273 5.0 27.7 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: Wed Apr 5 01:00:46 2023

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