Zinc in PDB 4j53: Crystal Structure of PLK1 in Complex with Tak-960

All present enzymatic activity of Crystal Structure of PLK1 in Complex with Tak-960:
2.7.11.21;

The structure of Crystal Structure of PLK1 in Complex with Tak-960, PDB code: 4j53 was solved by D.J.Hosfield, R.J.Skene, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.35 / 2.50
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	66.649, 66.649, 153.960, 90.00, 90.00, 120.00
R / Rfree (%)	18 / 24

The structure of Crystal Structure of PLK1 in Complex with Tak-960 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Zinc atom in the Crystal Structure of PLK1 in Complex with Tak-960 (pdb code 4j53). 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 PLK1 in Complex with Tak-960, PDB code: 4j53:

Zinc binding site 1 out of 1 in the Crystal Structure of PLK1 in Complex with Tak-960


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 PLK1 in Complex with Tak-960 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:52.0 occ:1.00 SG A:CYS212 2.2 49.8 1.0 NE2 A:HIS93 2.3 47.8 1.0 O A:HOH526 2.4 26.9 1.0 CB A:CYS212 3.1 48.0 1.0 CD2 A:HIS93 3.1 48.3 1.0 CE1 A:HIS93 3.3 48.0 1.0 CE A:LYS97 4.2 48.8 1.0 CG A:HIS93 4.3 49.4 1.0 ND1 A:HIS93 4.3 49.7 1.0 CA A:CYS212 4.3 47.3 1.0 NZ A:LYS97 4.4 51.0 1.0

Z.Nie, V.Feher, S.Natala, C.Mcbride, A.Kiryanov, B.Jones, B.Lam, Y.Liu, S.Kaldor, J.Stafford, K.Hikami, N.Uchiyama, T.Kawamoto, Y.Hikichi, S.Matsumoto, N.Amano, L.Zhang, D.Hosfield, R.Skene, H.Zou, X.Cao, T.Ichikawa. Discovery of Tak-960: An Orally Available Small Molecule Inhibitor of Polo-Like Kinase 1 (PLK1). Bioorg.Med.Chem.Lett. V. 23 3662 2013.
ISSN: ISSN 0960-894X
PubMed: 23664874
DOI: 10.1016/J.BMCL.2013.02.083