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Zinc 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:

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 5-(2-Amino- Pyrimidin-4-Yl)-1H-Pyrrole Inhibitor (pdb code 4a4l). 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 5-(2-Amino- Pyrimidin-4-Yl)-1H-Pyrrole Inhibitor, PDB code: 4a4l:

Zinc binding site 1 out of 1 in 4a4l

Go back to Zinc Binding Sites List in 4a4l
Zinc binding site 1 out of 1 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 Zinc with other atoms in the Zn 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:Zn1329

b:37.0
occ:1.00
 O4 A:TLA1330 2.1 49.4 1.0
NE2 A:HIS93 2.1 35.5 1.0
SG A:CYS212 2.4 39.7 1.0
O41 A:TLA1330 2.6 42.2 1.0
C4 A:TLA1330 2.8 48.1 1.0
CE1 A:HIS93 3.0 32.8 1.0
CD2 A:HIS93 3.2 35.6 1.0
CB A:CYS212 3.2 35.6 1.0
ND1 A:HIS93 4.1 36.5 1.0
CG A:HIS93 4.3 34.6 1.0
NZ A:LYS97 4.3 44.1 1.0
C3 A:TLA1330 4.4 51.0 1.0
CA A:CYS212 4.4 37.5 1.0
CE A:LYS97 4.6 40.3 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 Dec 16 05:02:22 2020

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