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Magnesium in PDB 7nwa: Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Compound A

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

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

Protein crystallography data

The structure of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Compound A, PDB code: 7nwa 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) 48.49 / 1.59
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.986, 106.316, 108.982, 90, 90, 90
R / Rfree (%) 16.8 / 19.9

Other elements in 7nwa:

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

Fluorine (F) 4 atoms
Chlorine (Cl) 2 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 Compound A (pdb code 7nwa). 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 Compound A, PDB code: 7nwa:

Magnesium binding site 1 out of 1 in 7nwa

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


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

b:19.8
occ:1.00
 OD2 B:ASP133 2.0 15.4 1.0
O B:HOH517 2.1 12.7 0.5
O B:HOH645 2.2 23.6 1.0
CG B:ASP133 3.1 16.6 1.0
OD1 B:ASP133 3.5 18.1 1.0
O B:HOH506 4.0 35.0 1.0
O B:HOH515 4.2 34.1 1.0
O B:HOH788 4.3 30.7 1.0
CB B:ASP133 4.4 15.6 1.0
OE1 B:GLU136 4.4 27.6 1.0
NZ B:LYS26 4.6 60.3 1.0
CG B:GLU136 4.8 20.5 1.0
O B:HOH644 5.0 48.6 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 Apr 6 17:50:39 2023

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