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Fluorine in PDB 4a4o: Crystal Structure of Polo-Like Kinase 1 in Complex with A 2-(2-Amino- Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolopyridin-4-One Inhibitor

Enzymatic activity of Crystal Structure of Polo-Like Kinase 1 in Complex with A 2-(2-Amino- Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolopyridin-4-One Inhibitor

All present enzymatic activity of Crystal Structure of Polo-Like Kinase 1 in Complex with A 2-(2-Amino- Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolopyridin-4-One Inhibitor:
2.7.11.21;

Protein crystallography data

The structure of Crystal Structure of Polo-Like Kinase 1 in Complex with A 2-(2-Amino- Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolopyridin-4-One Inhibitor, PDB code: 4a4o 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) 46.17 / 2.70
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 66.546, 66.546, 154.248, 90.00, 90.00, 120.00
R / Rfree (%) 28.6 / 33.2

Other elements in 4a4o:

The structure of Crystal Structure of Polo-Like Kinase 1 in Complex with A 2-(2-Amino- Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolopyridin-4-One 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 2-(2-Amino- Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolopyridin-4-One Inhibitor (pdb code 4a4o). 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 2-(2-Amino- Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolopyridin-4-One Inhibitor, PDB code: 4a4o:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4a4o

Go back to Fluorine Binding Sites List in 4a4o
Fluorine binding site 1 out of 3 in the Crystal Structure of Polo-Like Kinase 1 in Complex with A 2-(2-Amino- Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolopyridin-4-One 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 2-(2-Amino- Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolopyridin-4-One Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1332

b:61.0
occ:1.00
 F23 A:6641332 0.0 61.0 1.0
C22 A:6641332 1.4 60.2 1.0
F25 A:6641332 2.3 63.0 1.0
F24 A:6641332 2.3 60.4 1.0
O14 A:6641332 2.4 57.8 1.0
C9 A:6641332 3.1 52.0 1.0
C10 A:6641332 3.2 51.1 1.0
O A:HOH2001 3.3 38.9 1.0
NH2 A:ARG57 3.3 77.0 1.0
O A:ARG134 4.0 41.9 1.0
CD2 A:LEU59 4.1 65.8 1.0
NE A:ARG57 4.1 75.2 1.0
CZ A:ARG57 4.2 76.2 1.0
CG A:ARG136 4.3 42.2 1.0
C8 A:6641332 4.3 48.2 1.0
C11 A:6641332 4.4 48.8 1.0
CD A:ARG136 4.5 45.7 1.0
C A:ARG134 4.6 42.5 1.0
O A:CYS133 4.8 42.7 1.0
CA A:ARG134 4.8 44.0 1.0
N7 A:6641332 4.9 45.2 1.0

Fluorine binding site 2 out of 3 in 4a4o

Go back to Fluorine Binding Sites List in 4a4o
Fluorine binding site 2 out of 3 in the Crystal Structure of Polo-Like Kinase 1 in Complex with A 2-(2-Amino- Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolopyridin-4-One 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 2-(2-Amino- Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolopyridin-4-One Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1332

b:60.4
occ:1.00
 F24 A:6641332 0.0 60.4 1.0
C22 A:6641332 1.4 60.2 1.0
F25 A:6641332 2.3 63.0 1.0
F23 A:6641332 2.3 61.0 1.0
O14 A:6641332 2.4 57.8 1.0
O A:CYS133 2.7 42.7 1.0
C9 A:6641332 2.8 52.0 1.0
O A:ARG134 2.8 41.9 1.0
C A:ARG134 2.9 42.5 1.0
N A:ARG136 3.2 40.4 1.0
CA A:ARG134 3.2 44.0 1.0
C8 A:6641332 3.4 48.2 1.0
CG A:ARG136 3.5 42.2 1.0
C10 A:6641332 3.5 51.1 1.0
N A:ARG135 3.6 42.1 1.0
C A:CYS133 3.6 42.9 1.0
N7 A:6641332 3.6 45.2 1.0
CA A:ARG136 3.8 39.5 1.0
N A:ARG134 3.9 43.4 1.0
O A:HOH2001 3.9 38.9 1.0
C A:ARG135 4.1 41.8 1.0
CA A:ARG135 4.1 42.0 1.0
CB A:ARG136 4.3 39.8 1.0
CD A:ARG136 4.5 45.7 1.0
CB A:ARG134 4.5 47.0 1.0
C13 A:6641332 4.5 45.8 1.0
C11 A:6641332 4.5 48.8 1.0
C12 A:6641332 5.0 46.0 1.0

Fluorine binding site 3 out of 3 in 4a4o

Go back to Fluorine Binding Sites List in 4a4o
Fluorine binding site 3 out of 3 in the Crystal Structure of Polo-Like Kinase 1 in Complex with A 2-(2-Amino- Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolopyridin-4-One 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 2-(2-Amino- Pyrimidin-4-Yl)-1,5,6,7-Tetrahydro-Pyrrolopyridin-4-One Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1332

b:63.0
occ:1.00
 F25 A:6641332 0.0 63.0 1.0
C22 A:6641332 1.4 60.2 1.0
F23 A:6641332 2.3 61.0 1.0
F24 A:6641332 2.3 60.4 1.0
O14 A:6641332 2.3 57.8 1.0
CA A:ARG134 3.3 44.0 1.0
NH2 A:ARG57 3.5 77.0 1.0
O A:CYS133 3.6 42.7 1.0
O A:HOH2001 3.6 38.9 1.0
C9 A:6641332 3.6 52.0 1.0
O A:ARG134 3.7 41.9 1.0
C A:ARG134 3.8 42.5 1.0
CD2 A:LEU132 4.1 38.3 1.0
CB A:ARG134 4.1 47.0 1.0
C A:CYS133 4.1 42.9 1.0
N A:ARG134 4.2 43.4 1.0
CD1 A:LEU132 4.2 38.1 1.0
CG A:LEU132 4.2 39.2 1.0
NH1 A:ARG134 4.2 58.2 1.0
N7 A:6641332 4.3 45.2 1.0
C8 A:6641332 4.4 48.2 1.0
CD2 A:LEU59 4.5 65.8 1.0
CG A:ARG134 4.5 50.5 1.0
C10 A:6641332 4.5 51.1 1.0
CZ A:ARG57 4.6 76.2 1.0
CD1 A:LEU59 4.8 62.7 1.0
OE1 A:GLU69 4.9 71.9 1.0
N A:ARG135 4.9 42.1 1.0
NE A:ARG57 5.0 75.2 1.0
CZ A:ARG134 5.0 59.1 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: Sun Dec 13 11:58:31 2020

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