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Magnesium in PDB 4m3q: Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917

Enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917

All present enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917, PDB code: 4m3q was solved by W.Zhang, D.Zhang, M.A.Stashko, D.Deryckere, D.Hunter, D.B.Kireev, M.Miley, C.Cummings, M.Lee, J.Norris-Drouin, W.M.Stewart, S.Sather, Y.Zhou, G.Kirkpatrick, M.Machius, W.P.Janzen, H.S.Earp, D.K.Graham, S.Frye, X.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.74 / 2.72
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 50.924, 91.120, 69.699, 90.00, 99.81, 90.00
R / Rfree (%) 24.3 / 29.6

Other elements in 4m3q:

The structure of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917 also contains other interesting chemical elements:

Chlorine (Cl) 7 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917 (pdb code 4m3q). 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 the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917, PDB code: 4m3q:

Magnesium binding site 1 out of 1 in 4m3q

Go back to Magnesium Binding Sites List in 4m3q
Magnesium binding site 1 out of 1 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917


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 the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1917 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg905

b:18.1
occ:1.00
 OD2 A:ASP741 2.3 42.4 1.0
OD1 A:ASN728 2.4 23.8 1.0
H161 A:24K906 2.5 50.4 1.0
CG A:ASP741 3.3 39.6 1.0
O16 A:24K906 3.3 42.0 1.0
CG A:ASN728 3.6 23.9 1.0
H142 A:24K906 3.8 51.0 1.0
HA A:ASN728 3.9 27.9 1.0
HB3 A:ASP741 3.9 47.7 1.0
HB2 A:ASP741 4.0 47.7 1.0
CB A:ASP741 4.0 39.8 1.0
OD1 A:ASP741 4.2 35.1 1.0
H141 A:24K906 4.2 51.0 1.0
HD21 A:ASN728 4.2 29.0 1.0
O A:HOH1005 4.3 18.7 1.0
C14 A:24K906 4.3 42.5 1.0
C15 A:24K906 4.3 40.8 1.0
HG3 A:ARG727 4.4 40.0 1.0
O A:ARG727 4.4 27.9 1.0
ND2 A:ASN728 4.4 24.2 1.0
HD2 A:ARG727 4.5 42.8 1.0
H151 A:24K906 4.6 49.0 1.0
CA A:ASN728 4.7 23.3 1.0
CB A:ASN728 4.7 23.8 1.0
H011 A:24K906 4.8 36.9 1.0
HB2 A:ARG727 4.9 36.9 1.0
C A:ARG727 4.9 27.2 1.0
HB3 A:ASN728 4.9 28.6 1.0

Reference:

W.Zhang, D.Zhang, M.A.Stashko, D.Deryckere, D.Hunter, D.Kireev, M.J.Miley, C.Cummings, M.Lee, J.Norris-Drouin, W.M.Stewart, S.Sather, Y.Zhou, G.Kirkpatrick, M.Machius, W.P.Janzen, H.S.Earp, D.K.Graham, S.V.Frye, X.Wang. Pseudo-Cyclization Through Intramolecular Hydrogen Bond Enables Discovery of Pyridine Substituted Pyrimidines As New Mer Kinase Inhibitors. J.Med.Chem. V. 56 9683 2013.
ISSN: ISSN 0022-2623
PubMed: 24195762
DOI: 10.1021/JM401387J
Page generated: Mon Aug 19 20:17:47 2024

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