Fluorine in PDB 2yac: Crystal Structure of Polo-Like Kinase 1 in Complex with Nms-P937

All present enzymatic activity of Crystal Structure of Polo-Like Kinase 1 in Complex with Nms-P937:
2.7.11.21;

The structure of Crystal Structure of Polo-Like Kinase 1 in Complex with Nms-P937, PDB code: 2yac 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 / 2.20
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 (%)	25.4 / 29

The structure of Crystal Structure of Polo-Like Kinase 1 in Complex with Nms-P937 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Polo-Like Kinase 1 in Complex with Nms-P937 (pdb code 2yac). 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 Nms-P937, PDB code: 2yac:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Polo-Like Kinase 1 in Complex with Nms-P937


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 Nms-P937 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:38.4 occ:1.00 F25 A:937501 0.0 38.4 1.0 C24 A:937501 1.4 38.1 1.0 F27 A:937501 2.2 38.7 1.0 F26 A:937501 2.2 38.9 1.0 O23 A:937501 2.3 40.0 1.0 NH1 A:ARG57 3.0 56.2 1.0 C22 A:937501 3.0 36.5 1.0 C21 A:937501 3.1 34.3 1.0 CZ A:ARG57 3.4 58.9 1.0 NH2 A:ARG57 3.4 58.6 1.0 CD2 A:LEU59 4.1 49.9 1.0 NE A:ARG57 4.3 58.5 1.0 O A:ARG134 4.3 30.3 1.0 C17 A:937501 4.4 35.1 1.0 C20 A:937501 4.5 35.0 1.0 CG A:ARG136 4.6 34.3 1.0 C A:ARG134 4.8 31.1 1.0 O A:CYS133 4.9 28.4 1.0 CA A:ARG134 4.9 32.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Polo-Like Kinase 1 in Complex with Nms-P937


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 Nms-P937 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:38.9 occ:1.00 F26 A:937501 0.0 38.9 1.0 C24 A:937501 1.4 38.1 1.0 F25 A:937501 2.2 38.4 1.0 F27 A:937501 2.3 38.7 1.0 O23 A:937501 2.3 40.0 1.0 NH2 A:ARG57 3.3 58.6 1.0 CA A:ARG134 3.3 32.4 1.0 O A:CYS133 3.6 28.4 1.0 C22 A:937501 3.6 36.5 1.0 O A:ARG134 3.8 30.3 1.0 C A:ARG134 3.9 31.1 1.0 CD1 A:LEU132 3.9 28.4 1.0 CZ A:ARG57 3.9 58.9 1.0 C A:CYS133 4.1 29.4 1.0 N A:ARG134 4.1 30.2 1.0 CB A:ARG134 4.1 35.8 1.0 CG A:LEU132 4.2 31.0 1.0 OE1 A:GLU69 4.2 55.7 1.0 CD2 A:LEU132 4.2 30.7 1.0 NH1 A:ARG57 4.3 56.2 1.0 CG A:ARG134 4.4 41.0 1.0 C21 A:937501 4.4 34.3 1.0 N14 A:937501 4.4 34.5 1.0 NH1 A:ARG134 4.5 50.1 1.0 C17 A:937501 4.5 35.1 1.0 NE A:ARG57 4.7 58.5 1.0 CD2 A:LEU59 4.8 49.9 1.0 N A:ARG135 4.9 30.7 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Polo-Like Kinase 1 in Complex with Nms-P937


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 Nms-P937 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:38.7 occ:1.00 F27 A:937501 0.0 38.7 1.0 C24 A:937501 1.4 38.1 1.0 F25 A:937501 2.2 38.4 1.0 F26 A:937501 2.3 38.9 1.0 O23 A:937501 2.3 40.0 1.0 C22 A:937501 2.8 36.5 1.0 O A:ARG134 2.9 30.3 1.0 O A:CYS133 3.0 28.4 1.0 C A:ARG134 3.1 31.1 1.0 C21 A:937501 3.3 34.3 1.0 N A:ARG136 3.3 28.7 1.0 CA A:ARG134 3.4 32.4 1.0 CG A:ARG136 3.5 34.3 1.0 C17 A:937501 3.6 35.1 1.0 N A:ARG135 3.7 30.7 1.0 C A:CYS133 3.9 29.4 1.0 N14 A:937501 4.0 34.5 1.0 CA A:ARG136 4.0 30.6 1.0 N A:ARG134 4.2 30.2 1.0 C A:ARG135 4.2 29.9 1.0 CA A:ARG135 4.2 29.7 1.0 CB A:ARG136 4.4 32.5 1.0 C20 A:937501 4.4 35.0 1.0 C18 A:937501 4.5 33.5 1.0 CD A:ARG136 4.6 40.5 1.0 CB A:ARG134 4.7 35.8 1.0 NH2 A:ARG57 4.9 58.6 1.0 C19 A:937501 4.9 33.5 1.0

I.Beria, R.T.Bossi, M.G.Brasca, M.Caruso, W.Ceccarelli, G.Fachin, M.Fasolini, B.Forte, F.Fiorentini, E.Pesenti, D.Pezzetta, H.Posteri, A.Scolaro, S.R.Depaolini, B.Valsasina. Nms-P937, A 4,5-Dihydro-1H-Pyrazolo[4,3-H]Quinazoline Derivative As Potent and Selective Polo-Like Kinase 1 Inhibitor. Bioorg.Med.Chem.Lett. V. 21 2969 2011.
ISSN: ISSN 0960-894X
PubMed: 21470862
DOI: 10.1016/J.BMCL.2011.03.054