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Fluorine in PDB 5k0x: Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC2541

Enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC2541

All present enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC2541:
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 UNC2541, PDB code: 5k0x was solved by A.L.Mciver, W.Zhang, Q.Liu, X.Jiang, M.A.Stashko, J.Nichols, M.J.Miley, J.Norris-Drouin, M.Machius, D.Deryckere, E.Wood, D.K.Graham, H.S.Earp, D.Kireev, S.V.Frye, X.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.86 / 2.23
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.671, 91.599, 69.769, 90.00, 102.37, 90.00
R / Rfree (%) 18.5 / 23.9

Other elements in 5k0x:

The structure of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC2541 also contains other interesting chemical elements:

Chlorine (Cl) 5 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 UNC2541 (pdb code 5k0x). 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 UNC2541, PDB code: 5k0x:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5k0x

Go back to Fluorine Binding Sites List in 5k0x
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 UNC2541


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 UNC2541 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F904

b:83.2
occ:1.00
F32 A:K0X904 0.0 83.2 1.0
C31 A:K0X904 1.4 55.3 1.0
C33 A:K0X904 2.4 47.6 1.0
C30 A:K0X904 2.4 64.8 1.0
H301 A:K0X904 2.6 77.7 1.0
H331 A:K0X904 2.6 57.1 1.0
HZ A:PHE673 3.6 39.8 1.0
C34 A:K0X904 3.7 45.9 1.0
C29 A:K0X904 3.7 51.1 1.0
C28 A:K0X904 4.2 34.3 1.0
H341 A:K0X904 4.4 55.0 1.0
H291 A:K0X904 4.4 61.4 1.0
CZ A:PHE673 4.5 33.1 1.0

Fluorine binding site 2 out of 2 in 5k0x

Go back to Fluorine Binding Sites List in 5k0x
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 UNC2541


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 UNC2541 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F903

b:68.0
occ:1.00
F32 B:K0X903 0.0 68.0 1.0
C31 B:K0X903 1.4 43.9 1.0
C30 B:K0X903 2.4 52.8 1.0
C33 B:K0X903 2.4 47.8 1.0
H301 B:K0X903 2.6 63.4 1.0
H331 B:K0X903 2.6 57.4 1.0
C29 B:K0X903 3.7 51.6 1.0
C34 B:K0X903 3.7 36.9 1.0
HZ B:PHE673 4.2 35.2 1.0
C28 B:K0X903 4.2 37.6 1.0
H291 B:K0X903 4.4 61.9 1.0
H341 B:K0X903 4.4 44.3 1.0

Reference:

A.L.Mciver, W.Zhang, Q.Liu, X.Jiang, M.A.Stashko, J.Nichols, M.J.Miley, J.Norris-Drouin, M.Machius, D.Deryckere, E.Wood, D.K.Graham, H.S.Earp, D.Kireev, S.V.Frye, X.Wang. Discovery of Macrocyclic Pyrimidines As Mertk-Specific Inhibitors. Chemmedchem V. 12 207 2017.
ISSN: ESSN 1860-7187
PubMed: 28032464
DOI: 10.1002/CMDC.201600589
Page generated: Thu Aug 1 10:50:03 2024

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