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Magnesium in PDB 7nya: Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Bay-069 (Compound 36)

Enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Bay-069 (Compound 36)

All present enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Bay-069 (Compound 36):
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 Bay-069 (Compound 36), PDB code: 7nya 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) 47.90 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.584, 103.294, 108.118, 90, 90, 90
R / Rfree (%) 18.3 / 22.1

Other elements in 7nya:

The structure of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Bay-069 (Compound 36) also contains other interesting chemical elements:

Fluorine (F) 6 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 Small Molecule Inhibitor Bay-069 (Compound 36) (pdb code 7nya). 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 Bay-069 (Compound 36), PDB code: 7nya:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 7nya

Go back to Magnesium Binding Sites List in 7nya
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 Bay-069 (Compound 36)


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 Bay-069 (Compound 36) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg403

b:51.5
occ:1.00
 O A:HOH700 2.0 41.1 1.0
O A:HOH599 2.2 43.9 1.0
O A:HOH571 2.3 43.5 1.0
O A:HOH597 2.3 46.1 1.0
O A:HOH742 4.2 35.2 1.0
OE2 A:GLU321 4.2 43.1 1.0
OG1 A:THR317 4.3 24.9 1.0
OE1 A:GLU321 4.4 51.9 1.0
OG1 A:THR318 4.5 28.9 1.0
OD1 A:ASP314 4.6 46.7 1.0
O A:HOH685 4.7 41.4 1.0
CD A:GLU321 4.8 46.9 1.0
CG A:ASP314 4.9 42.8 1.0

Magnesium binding site 2 out of 2 in 7nya

Go back to Magnesium Binding Sites List in 7nya
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 Bay-069 (Compound 36)


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 Bay-069 (Compound 36) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg402

b:38.0
occ:1.00
 OD2 B:ASP133 2.0 35.6 1.0
O B:HOH506 2.1 26.5 1.0
O B:HOH521 2.3 33.3 1.0
CG B:ASP133 3.1 29.3 1.0
OD1 B:ASP133 3.7 28.1 1.0
O B:HOH514 4.0 29.8 1.0
CB B:ASP133 4.3 27.8 1.0
OE1 B:GLU136 4.5 40.4 1.0
NZ B:LYS26 4.6 56.3 1.0
CG B:GLU136 4.7 29.5 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 02:21:09 2024

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