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Magnesium in PDB 7ny2: Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35

Enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35

All present enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35:
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 35, PDB code: 7ny2 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) 47.42 / 2.31
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.459, 104.964, 110.693, 90, 90, 90
R / Rfree (%) 20.6 / 27.2

Other elements in 7ny2:

The structure of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35 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 35 (pdb code 7ny2). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35, PDB code: 7ny2:

Magnesium binding site 1 out of 1 in 7ny2

Go back to Magnesium Binding Sites List in 7ny2
Magnesium binding site 1 out of 1 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 35


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 35 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg403

b:59.5
occ:1.00
 O B:HOH526 2.2 36.9 1.0
OD2 B:ASP133 2.2 36.0 1.0
CG B:ASP133 3.3 32.0 1.0
OD1 B:ASP133 3.8 32.2 1.0
CB B:ASP133 4.5 32.8 1.0
OE1 B:GLU136 4.7 34.1 1.0
NZ B:LYS26 4.8 51.7 1.0
O B:HOH545 4.9 39.1 1.0
CG B:GLU136 5.0 27.6 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 Oct 3 02:21:07 2024

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