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Magnesium in PDB 7nxn: Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 21(5-F)

Enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 21(5-F)

All present enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 21(5-F):
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 21(5-F), PDB code: 7nxn 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) 41.55 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.723, 106.188, 109.326, 90, 90, 90
R / Rfree (%) 19 / 22.4

Other elements in 7nxn:

The structure of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Compound 21(5-F) 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 21(5-F) (pdb code 7nxn). 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 21(5-F), PDB code: 7nxn:

Magnesium binding site 1 out of 1 in 7nxn

Go back to Magnesium Binding Sites List in 7nxn
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 21(5-F)


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 21(5-F) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg403

b:34.8
occ:1.00
 O B:HOH578 1.9 33.8 1.0
OD2 B:ASP133 2.1 24.6 1.0
O B:HOH511 2.1 35.0 1.0
CG B:ASP133 3.1 25.0 1.0
OD1 B:ASP133 3.5 24.9 1.0
O B:HOH699 3.9 54.8 1.0
OE1 B:GLU136 4.4 38.7 1.0
O B:HOH505 4.4 42.5 1.0
CB B:ASP133 4.4 22.9 1.0
NZ B:LYS26 4.6 67.8 1.0
CG B:GLU136 4.8 30.0 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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