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Fluorine in PDB 4a4l: Crystal Structure of Polo-Like Kinase 1 in Complex with A 5-(2-Amino- Pyrimidin-4-Yl)-1H-Pyrrole Inhibitor

Enzymatic activity of Crystal Structure of Polo-Like Kinase 1 in Complex with A 5-(2-Amino- Pyrimidin-4-Yl)-1H-Pyrrole Inhibitor

All present enzymatic activity of Crystal Structure of Polo-Like Kinase 1 in Complex with A 5-(2-Amino- Pyrimidin-4-Yl)-1H-Pyrrole Inhibitor:
2.7.11.21;

Protein crystallography data

The structure of Crystal Structure of Polo-Like Kinase 1 in Complex with A 5-(2-Amino- Pyrimidin-4-Yl)-1H-Pyrrole Inhibitor, PDB code: 4a4l was solved by J.A.Bertrand, R.T.Bossi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.84 / 2.35
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 66.595, 66.595, 154.035, 90.00, 90.00, 120.00
R / Rfree (%) 26.9 / 31.3

Other elements in 4a4l:

The structure of Crystal Structure of Polo-Like Kinase 1 in Complex with A 5-(2-Amino- Pyrimidin-4-Yl)-1H-Pyrrole Inhibitor also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Polo-Like Kinase 1 in Complex with A 5-(2-Amino- Pyrimidin-4-Yl)-1H-Pyrrole Inhibitor (pdb code 4a4l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Polo-Like Kinase 1 in Complex with A 5-(2-Amino- Pyrimidin-4-Yl)-1H-Pyrrole Inhibitor, PDB code: 4a4l:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4a4l

Go back to Fluorine Binding Sites List in 4a4l
Fluorine binding site 1 out of 3 in the Crystal Structure of Polo-Like Kinase 1 in Complex with A 5-(2-Amino- Pyrimidin-4-Yl)-1H-Pyrrole Inhibitor


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 Polo-Like Kinase 1 in Complex with A 5-(2-Amino- Pyrimidin-4-Yl)-1H-Pyrrole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1331

b:38.0
occ:1.00
 F24 A:9391331 0.0 38.0 1.0
C23 A:9391331 1.4 37.9 1.0
F26 A:9391331 2.2 40.8 1.0
F25 A:9391331 2.2 40.9 1.0
O22 A:9391331 2.3 36.6 1.0
C17 A:9391331 3.0 36.4 1.0
C18 A:9391331 3.1 34.0 1.0
NH2 A:ARG57 3.3 62.5 1.0
CD2 A:LEU59 3.6 48.0 1.0
CZ A:ARG57 3.9 62.0 1.0
NE A:ARG57 4.1 61.5 1.0
C16 A:9391331 4.3 35.2 1.0
C19 A:9391331 4.4 32.4 1.0
O A:ARG134 4.6 40.7 1.0
NH1 A:ARG57 4.7 62.4 1.0
CG A:LEU59 4.8 50.0 1.0
O A:CYS133 4.9 38.4 1.0
N7 A:9391331 4.9 36.2 1.0
CD1 A:LEU59 5.0 47.0 1.0
CD A:ARG136 5.0 47.3 1.0

Fluorine binding site 2 out of 3 in 4a4l

Go back to Fluorine Binding Sites List in 4a4l
Fluorine binding site 2 out of 3 in the Crystal Structure of Polo-Like Kinase 1 in Complex with A 5-(2-Amino- Pyrimidin-4-Yl)-1H-Pyrrole Inhibitor


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 Polo-Like Kinase 1 in Complex with A 5-(2-Amino- Pyrimidin-4-Yl)-1H-Pyrrole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1331

b:40.9
occ:1.00
 F25 A:9391331 0.0 40.9 1.0
C23 A:9391331 1.4 37.9 1.0
F26 A:9391331 2.2 40.8 1.0
F24 A:9391331 2.2 38.0 1.0
O22 A:9391331 2.4 36.6 1.0
C17 A:9391331 2.8 36.4 1.0
O A:CYS133 3.0 38.4 1.0
O A:ARG134 3.0 40.7 1.0
C A:ARG134 3.2 40.0 1.0
N A:ARG136 3.3 39.1 1.0
C18 A:9391331 3.3 34.0 1.0
CA A:ARG134 3.5 41.2 1.0
C16 A:9391331 3.7 35.2 1.0
N A:ARG135 3.8 41.4 1.0
C A:CYS133 4.0 38.8 1.0
CA A:ARG136 4.0 38.1 1.0
CG A:ARG136 4.0 44.6 1.0
N7 A:9391331 4.0 36.2 1.0
C A:ARG135 4.2 40.0 1.0
N A:ARG134 4.2 38.8 1.0
CA A:ARG135 4.2 41.2 1.0
C19 A:9391331 4.4 32.4 1.0
CB A:ARG136 4.5 39.9 1.0
CD A:ARG136 4.5 47.3 1.0
C21 A:9391331 4.8 31.6 1.0
CB A:ARG134 4.8 43.9 1.0
NH2 A:ARG57 5.0 62.5 1.0

Fluorine binding site 3 out of 3 in 4a4l

Go back to Fluorine Binding Sites List in 4a4l
Fluorine binding site 3 out of 3 in the Crystal Structure of Polo-Like Kinase 1 in Complex with A 5-(2-Amino- Pyrimidin-4-Yl)-1H-Pyrrole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Polo-Like Kinase 1 in Complex with A 5-(2-Amino- Pyrimidin-4-Yl)-1H-Pyrrole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1331

b:40.8
occ:1.00
 F26 A:9391331 0.0 40.8 1.0
C23 A:9391331 1.4 37.9 1.0
F24 A:9391331 2.2 38.0 1.0
F25 A:9391331 2.2 40.9 1.0
O22 A:9391331 2.3 36.6 1.0
CA A:ARG134 3.6 41.2 1.0
O A:CYS133 3.6 38.4 1.0
C17 A:9391331 3.6 36.4 1.0
NH2 A:ARG57 3.7 62.5 1.0
CD2 A:LEU132 3.7 35.7 1.0
CG A:LEU132 3.9 35.2 1.0
CD1 A:LEU132 3.9 32.4 1.0
O A:ARG134 3.9 40.7 1.0
C A:ARG134 4.0 40.0 1.0
C A:CYS133 4.2 38.8 1.0
N A:ARG134 4.3 38.8 1.0
CG A:ARG134 4.3 47.9 1.0
N7 A:9391331 4.4 36.2 1.0
CB A:ARG134 4.4 43.9 1.0
C18 A:9391331 4.5 34.0 1.0
CZ A:ARG57 4.5 62.0 1.0
C16 A:9391331 4.5 35.2 1.0
CD2 A:LEU59 4.8 48.0 1.0
NH1 A:ARG134 4.8 58.2 1.0
NH1 A:ARG57 5.0 62.4 1.0

Reference:

M.Caruso, B.Valsasina, D.Ballinari, J.A.Bertrand, M.G.Brasca, M.Caldarelli, P.Cappella, F.Fiorentini, L.M.Gianellini, A.Scolaro, I.Beria. 5-(2-Amino-Pyrimidin-4-Yl)-1H-Pyrrole and 2-(2-Amino-Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolo[3, 2-C]Pyridin-4-One Derivatives As New Classes of Selective and Orally Available Polo-Like Kinase 1 Inhibitors. Bioorg.Med.Chem.Lett. V. 22 96 2012.
ISSN: ISSN 0960-894X
PubMed: 22154349
DOI: 10.1016/J.BMCL.2011.11.065
Page generated: Wed Jul 31 23:55:50 2024

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