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Calcium in PDB 3tcp: Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569

Enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569

All present enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569:
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 UNC569, PDB code: 3tcp was solved by J.Liu, C.Yang, C.Simpson, D.Deryckere, A.Van Deusen, M.Miley, D.B.Kireev, J.Norris-Drouin, S.Sather, D.Hunter, H.S.Patel, W.P.Janzen, M.Machius, G.Johnson, 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) 29.02 / 2.69
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.158, 91.142, 68.356, 90.00, 100.35, 90.00
R / Rfree (%) 22.5 / 29.8

Other elements in 3tcp:

The structure of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569 also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Chlorine (Cl) 3 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569 (pdb code 3tcp). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569, PDB code: 3tcp:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 3tcp

Go back to Calcium Binding Sites List in 3tcp
Calcium binding site 1 out of 3 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca12

b:82.2
occ:1.00
 OD1 A:ASP843 3.0 57.5 1.0
OD2 A:ASP843 3.4 55.8 1.0
CG A:ASP843 3.6 55.4 1.0
OD2 A:ASP840 4.6 62.6 1.0

Calcium binding site 2 out of 3 in 3tcp

Go back to Calcium Binding Sites List in 3tcp
Calcium binding site 2 out of 3 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca13

b:68.8
occ:1.00
 OD2 A:ASP827 2.6 65.9 1.0
OD1 A:ASP827 3.0 60.5 1.0
CG A:ASP827 3.1 62.9 1.0
CB A:ASP827 4.6 61.3 1.0

Calcium binding site 3 out of 3 in 3tcp

Go back to Calcium Binding Sites List in 3tcp
Calcium binding site 3 out of 3 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC569 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca11

b:71.6
occ:1.00
 OD1 B:ASP827 2.6 53.2 1.0
O B:HOH61 2.7 43.2 1.0
CG B:ASP827 3.5 53.7 1.0
O A:HOH49 3.5 63.4 1.0
OE1 B:GLN821 3.5 50.2 1.0
OD2 B:ASP827 3.6 55.5 1.0
NE2 B:GLN821 3.7 49.9 1.0
OE2 A:GLU689 4.0 88.2 1.0
CD B:GLN821 4.0 48.7 1.0
CD A:GLU689 4.6 85.1 1.0
CB B:ASP827 4.9 53.6 1.0

Reference:

J.Liu, C.Yang, C.Simpson, D.Deryckere, A.Van Deusen, M.J.Miley, D.Kireev, J.Norris-Drouin, S.Sather, D.Hunter, V.K.Korboukh, H.S.Patel, W.P.Janzen, M.Machius, G.L.Johnson, H.S.Earp, D.K.Graham, S.V.Frye, X.Wang. Discovery of Novel Small Molecule Mer Kinase Inhibitors For the Treatment of Pediatric Acute Lymphoblastic Leukemia. Acs Med Chem Lett V. 3 129 2012.
ISSN: ISSN 1948-5875
PubMed: 22662287
Page generated: Sat Jul 13 19:40:12 2024

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