Magnesium in PDB 7ny9: Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 38

Enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 38

All present enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 38:
2.6.1.42;

Protein crystallography data

The structure of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 38, PDB code: 7ny9 was solved by R.C.Hillig, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.32 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.425, 103.001, 109.432, 90, 90, 90
R / Rfree (%) 17.4 / 20.5

Other elements in 7ny9:

The structure of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 38 also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 38 (pdb code 7ny9). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 38, PDB code: 7ny9:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 7ny9

Go back to Magnesium Binding Sites List in 7ny9
Magnesium binding site 1 out of 2 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 38


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 38 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg403

b:34.6
occ:1.00
 O A:HOH594 2.1 34.4 1.0
O A:HOH601 2.1 32.8 1.0
O A:HOH572 2.1 43.9 1.0
O A:HOH798 2.1 37.4 1.0
OG1 A:THR317 4.2 24.4 1.0
OE1 A:GLU321 4.2 38.1 1.0
OE2 A:GLU321 4.2 35.0 1.0
OG1 A:THR318 4.3 26.1 1.0
O A:HOH816 4.3 32.8 1.0
CD A:GLU321 4.6 37.1 1.0
OD1 A:ASP314 4.7 32.4 1.0
O A:HOH849 4.9 43.2 1.0

Magnesium binding site 2 out of 2 in 7ny9

Go back to Magnesium Binding Sites List in 7ny9
Magnesium binding site 2 out of 2 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 38


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 38 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg403

b:27.4
occ:1.00
 OD2 B:ASP133 2.0 24.4 1.0
O B:HOH519 2.0 31.4 1.0
O B:HOH511 2.0 27.5 1.0
CG B:ASP133 3.0 21.6 1.0
OD1 B:ASP133 3.6 22.2 1.0
O B:HOH507 4.2 29.4 1.0
NZ B:LYS26 4.2 49.7 1.0
O B:HOH537 4.2 41.3 1.0
CB B:ASP133 4.3 19.7 1.0
OE1 B:GLU136 4.3 26.6 1.0
CG B:GLU136 4.6 20.2 1.0
CD B:GLU136 4.9 23.1 1.0

Reference:

J.Gunther, R.C.Hillig, K.Zimmermann, S.Kaulfuss, C.Lemos, D.Nguyen, H.Rehwinkel, M.Habgood, C.Lechner, R.Neuhaus, U.Ganzer, M.Drewes, J.Chai, L.Bouche. Bay-069, A Novel (Trifluoromethyl)Pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe. J.Med.Chem. V. 65 14366 2022.
ISSN: ISSN 0022-2623
PubMed: 36261130
DOI: 10.1021/ACS.JMEDCHEM.2C00441
Page generated: Thu Apr 6 17:50:38 2023

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