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Zinc 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:

Fluorine (F) 3 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total only one binding site of Zinc was 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:

Zinc binding site 1 out of 1 in 4a4o

Go back to Zinc Binding Sites List in 4a4o
Zinc binding site 1 out of 1 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 Zinc with other atoms in the Zn 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:Zn1330

b:35.7
occ:1.00
 O4 A:TLA1331 2.1 59.4 1.0
NE2 A:HIS93 2.2 39.5 1.0
SG A:CYS212 2.4 37.8 1.0
O41 A:TLA1331 2.9 60.8 1.0
C4 A:TLA1331 2.9 60.2 1.0
CD2 A:HIS93 3.1 39.1 1.0
CE1 A:HIS93 3.1 39.2 1.0
CB A:CYS212 3.3 37.1 1.0
ND1 A:HIS93 4.2 40.1 1.0
CG A:HIS93 4.2 39.4 1.0
CA A:CYS212 4.5 37.7 1.0
C3 A:TLA1331 4.5 61.5 1.0
NZ A:LYS97 4.6 40.3 1.0
CE A:LYS97 4.8 38.5 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: Sat Oct 26 19:03:49 2024

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