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Chlorine in PDB 3thb: Structure of PLK1 Kinase Domain in Complex with A Benzolactam-Derived Inhibitor

Enzymatic activity of Structure of PLK1 Kinase Domain in Complex with A Benzolactam-Derived Inhibitor

All present enzymatic activity of Structure of PLK1 Kinase Domain in Complex with A Benzolactam-Derived Inhibitor:
2.7.11.21;

Protein crystallography data

The structure of Structure of PLK1 Kinase Domain in Complex with A Benzolactam-Derived Inhibitor, PDB code: 3thb was solved by M.D.Sintchak, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.50
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 67.668, 67.668, 154.684, 90.00, 90.00, 120.00
R / Rfree (%) 25 / 28.6

Other elements in 3thb:

The structure of Structure of PLK1 Kinase Domain in Complex with A Benzolactam-Derived Inhibitor also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of PLK1 Kinase Domain in Complex with A Benzolactam-Derived Inhibitor (pdb code 3thb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of PLK1 Kinase Domain in Complex with A Benzolactam-Derived Inhibitor, PDB code: 3thb:

Chlorine binding site 1 out of 1 in 3thb

Go back to Chlorine Binding Sites List in 3thb
Chlorine binding site 1 out of 1 in the Structure of PLK1 Kinase Domain in Complex with A Benzolactam-Derived Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of PLK1 Kinase Domain in Complex with A Benzolactam-Derived Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:0.0
occ:1.00
 CL1 A:3TA1 0.0 0.0 1.0
C13 A:3TA1 1.7 0.8 1.0
C12 A:3TA1 2.7 0.5 1.0
C14 A:3TA1 2.7 97.9 1.0
C A:LYS61 3.5 0.8 1.0
N A:LYS61 3.5 0.7 1.0
C A:GLY60 3.5 99.2 1.0
O A:LYS61 3.7 0.1 1.0
N A:GLY62 3.7 99.7 1.0
CA A:LYS61 3.7 0.2 1.0
O A:GLY60 3.7 97.5 1.0
C15 A:3TA1 4.0 99.7 1.0
C7 A:3TA1 4.0 96.7 1.0
CA A:GLY60 4.2 0.2 1.0
CA A:GLY62 4.3 0.0 1.0
CB A:CYS67 4.5 97.1 1.0
C8 A:3TA1 4.5 97.9 1.0
N A:GLY60 4.8 99.8 1.0
OD2 A:ASP194 4.9 65.3 1.0

Reference:

M.O.Duffey, T.J.Vos, R.Adams, J.Alley, J.Anthony, C.Barrett, I.Bharathan, D.Bowman, N.J.Bump, R.Chau, C.Cullis, D.L.Driscoll, A.Elder, N.Forsyth, J.Frazer, J.Guo, L.Guo, M.L.Hyer, D.Janowick, B.Kulkarni, S.J.Lai, K.Lasky, G.Li, J.Li, D.Liao, J.Little, B.Peng, M.G.Qian, D.J.Reynolds, M.Rezaei, M.P.Scott, T.B.Sells, V.Shinde, Q.J.Shi, M.D.Sintchak, F.Soucy, K.T.Sprott, S.G.Stroud, M.Nestor, I.Visiers, G.Weatherhead, Y.Ye, N.D'amore. Discovery of A Potent and Orally Bioavailable Benzolactam-Derived Inhibitor of Polo-Like Kinase 1 (MLN0905). J.Med.Chem. V. 55 197 2012.
ISSN: ISSN 0022-2623
PubMed: 22070629
DOI: 10.1021/JM2011172
Page generated: Sat Dec 12 10:12:10 2020

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