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Fluorine 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:

Chlorine (Cl) 3 atoms
Calcium (Ca) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine 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 Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3tcp

Go back to Fluorine Binding Sites List in 3tcp
Fluorine 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 UNC569


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F1

b:49.5
occ:1.00
F A:CKJ1 0.0 49.5 1.0
C09 A:CKJ1 1.3 48.7 1.0
C10 A:CKJ1 2.4 48.3 1.0
C08 A:CKJ1 2.4 48.9 1.0
C A:CKJ1 3.6 48.2 1.0
C07 A:CKJ1 3.7 48.0 1.0
C06 A:CKJ1 4.1 48.0 1.0
O A:LYS675 4.2 45.8 1.0

Fluorine binding site 2 out of 2 in 3tcp

Go back to Fluorine Binding Sites List in 3tcp
Fluorine 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 UNC569


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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
B:F2

b:52.5
occ:1.00
F B:CKJ2 0.0 52.5 1.0
C09 B:CKJ2 1.3 51.9 1.0
C08 B:CKJ2 2.4 51.9 1.0
C10 B:CKJ2 2.4 51.5 1.0
C07 B:CKJ2 3.6 51.2 1.0
C B:CKJ2 3.7 51.3 1.0
C06 B:CKJ2 4.1 51.2 1.0
O B:LYS675 4.3 43.3 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: Mon Jul 14 19:27:16 2025

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