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Magnesium in PDB 5m4k: Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase

Enzymatic activity of Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase

All present enzymatic activity of Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase:
2.7.11.2;

Protein crystallography data

The structure of Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase, PDB code: 5m4k was solved by L.M.Baker, P.Brough, A.Surgenor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.82 / 2.60
Space group P 64
Cell size a, b, c (Å), α, β, γ (°) 108.092, 108.092, 84.441, 90.00, 90.00, 120.00
R / Rfree (%) 21.2 / 27.3

Other elements in 5m4k:

The structure of Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase (pdb code 5m4k). 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 Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase, PDB code: 5m4k:

Magnesium binding site 1 out of 1 in 5m4k

Go back to Magnesium Binding Sites List in 5m4k
Magnesium binding site 1 out of 1 in the Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Application of Off-Rate Screening in the Identification of Novel Pan- Isoform Inhibitors of Pyruvate Dehydrogenase Kinase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg403

b:36.0
occ:1.00
O A:LEU338 3.6 44.1 1.0
N A:LEU338 3.7 39.4 1.0
CE2 A:PHE296 4.2 52.1 1.0
C A:LEU338 4.4 40.4 1.0
CB A:LEU338 4.4 41.7 1.0
CB A:GLN337 4.4 39.8 1.0
CA A:GLN337 4.4 40.1 1.0
CA A:LEU338 4.5 40.0 1.0
CG2 A:ILE292 4.5 58.9 1.0
C A:GLN337 4.6 38.4 1.0
CD2 A:PHE296 4.8 50.5 1.0
CG A:GLN337 4.9 38.8 1.0
CZ A:PHE296 5.0 50.2 1.0

Reference:

P.A.Brough, L.Baker, S.Bedford, K.Brown, S.Chavda, V.Chell, J.D'alessandro, N.G.Davies, B.Davis, L.Le Strat, A.T.Macias, D.Maddox, P.C.Mahon, A.J.Massey, N.Matassova, S.Mckenna, J.W.Meissner, J.D.Moore, J.B.Murray, C.J.Northfield, C.Parry, R.Parsons, S.D.Roughley, T.Shaw, H.Simmonite, S.Stokes, A.Surgenor, E.Stefaniak, A.Robertson, Y.Wang, P.Webb, N.Whitehead, M.Wood. Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase. J. Med. Chem. V. 60 2271 2017.
ISSN: ISSN 1520-4804
PubMed: 28199108
DOI: 10.1021/ACS.JMEDCHEM.6B01478
Page generated: Mon Dec 14 20:50:18 2020

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