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Magnesium in PDB 4mh7: Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1896

Enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1896

All present enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1896:
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 UNC1896, PDB code: 4mh7 was solved by W.Zhang, A.Mciver, M.A.Stashko, D.Deryckere, B.R.Branchford, D.Hunter, D.B.Kireev, M.J.Miley, J.Norris-Drouin, W.M.Stewart, M.Lee, S.Sather, Y.Zhou, J.A.Dipaola, 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) 32.06 / 2.51
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 50.874, 90.864, 69.587, 90.00, 99.98, 90.00
R / Rfree (%) 22.3 / 27.9

Other elements in 4mh7:

The structure of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1896 also contains other interesting chemical elements:

Chlorine (Cl) 8 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 UNC1896 (pdb code 4mh7). 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 the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1896, PDB code: 4mh7:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 4mh7

Go back to Magnesium Binding Sites List in 4mh7
Magnesium binding site 1 out of 2 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1896


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 UNC1896 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg905

b:41.6
occ:1.00
 OD2 A:ASP741 2.0 41.0 1.0
OD1 A:ASN728 2.7 33.5 1.0
CG A:ASP741 3.2 42.7 1.0
H241 A:MH7906 3.3 45.7 1.0
O24 A:MH7906 3.6 38.1 1.0
CG A:ASN728 3.8 30.6 1.0
H222 A:MH7906 3.9 39.1 1.0
OD1 A:ASP741 4.0 46.2 1.0
HD21 A:ASN728 4.0 37.7 1.0
HB2 A:ASP741 4.0 44.6 1.0
CB A:ASP741 4.2 37.1 1.0
ND2 A:ASN728 4.3 31.4 1.0
HB3 A:ASP741 4.4 44.6 1.0
HG3 A:ARG727 4.4 34.8 1.0
HA A:ASN728 4.5 31.2 1.0
C23 A:MH7906 4.5 33.9 1.0
C22 A:MH7906 4.6 32.6 1.0
H231 A:MH7906 4.6 40.7 1.0
H221 A:MH7906 4.6 39.1 1.0
H011 A:MH7906 4.8 45.1 1.0
HD2 A:ARG727 4.8 33.6 1.0
CB A:ASN728 5.0 27.3 1.0

Magnesium binding site 2 out of 2 in 4mh7

Go back to Magnesium Binding Sites List in 4mh7
Magnesium binding site 2 out of 2 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1896


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 the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC1896 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg905

b:34.9
occ:1.00
 O B:PRO692 2.1 32.0 1.0
O B:LEU688 2.3 33.6 1.0
O B:SER686 2.5 30.6 1.0
OE1 A:GLU823 2.8 39.0 1.0
OE2 A:GLU823 2.9 39.9 1.0
CD A:GLU823 3.0 39.3 1.0
HA B:LYS693 3.2 40.6 1.0
C B:PRO692 3.3 33.1 1.0
C B:SER686 3.3 26.2 1.0
HA B:SER686 3.3 32.8 1.0
C B:LEU688 3.5 32.4 1.0
O B:GLY691 3.6 34.2 1.0
H B:LEU688 3.7 34.8 1.0
CA B:LYS693 3.8 33.8 1.0
C B:LYS693 3.8 33.0 1.0
CA B:SER686 3.8 27.3 1.0
N B:LEU688 3.9 29.0 1.0
HB2 A:GLU823 3.9 44.0 1.0
N B:LYS693 3.9 35.2 1.0
HA B:GLU689 4.0 41.2 1.0
O B:TYR685 4.0 25.5 1.0
O B:LYS693 4.0 30.0 1.0
C B:GLY691 4.1 33.8 1.0
N B:HIS694 4.1 35.4 1.0
CG A:GLU823 4.2 38.6 1.0
N B:ARG687 4.3 25.2 1.0
H B:HIS694 4.3 42.5 1.0
CA B:LEU688 4.3 29.2 1.0
C B:ARG687 4.3 27.2 1.0
N B:GLU689 4.4 34.9 1.0
N B:PRO692 4.4 33.6 1.0
CA B:PRO692 4.4 31.6 1.0
HG2 A:GLU823 4.4 46.4 1.0
CA B:GLU689 4.5 34.4 1.0
HA B:ARG687 4.5 33.9 1.0
HB2 B:SER686 4.5 31.4 1.0
O B:GLU689 4.5 38.1 1.0
CB A:GLU823 4.6 36.6 1.0
HA B:HIS694 4.6 38.0 1.0
CA B:ARG687 4.6 28.2 1.0
C B:GLU689 4.7 35.5 1.0
H B:LYS693 4.8 42.3 1.0
HA3 B:GLY691 4.8 40.0 1.0
CB B:SER686 4.8 26.2 1.0
C B:TYR685 4.9 24.2 1.0
N B:SER686 4.9 24.6 1.0
CA B:GLY691 4.9 33.3 1.0
HA A:GLU823 4.9 43.0 1.0
HA B:LEU688 4.9 35.1 1.0
CA B:HIS694 5.0 31.7 1.0
O B:ARG687 5.0 28.6 1.0
H B:ARG687 5.0 30.2 1.0

Reference:

W.Zhang, A.L.Mciver, M.A.Stashko, D.Deryckere, B.R.Branchford, D.Hunter, D.Kireev, M.J.Miley, J.Norris-Drouin, W.M.Stewart, M.Lee, S.Sather, Y.Zhou, J.A.Di Paola, M.Machius, W.P.Janzen, H.S.Earp, D.K.Graham, S.V.Frye, X.Wang. Discovery of Mer Specific Tyrosine Kinase Inhibitors For the Treatment and Prevention of Thrombosis. J.Med.Chem. V. 56 9693 2013.
ISSN: ISSN 0022-2623
PubMed: 24219778
DOI: 10.1021/JM4013888
Page generated: Mon Aug 19 23:12:39 2024

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