Atomistry » Fluorine » PDB 461d-4azy » 4a4l
Atomistry »
  Fluorine »
    PDB 461d-4azy »
      4a4l »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy