Fluorine in PDB 5nn2: The Structure of the Polo-Box Domain (Pbd) of PLK1 in Complex with Z228588490

All present enzymatic activity of The Structure of the Polo-Box Domain (Pbd) of PLK1 in Complex with Z228588490:
2.7.11.21;

The structure of The Structure of the Polo-Box Domain (Pbd) of PLK1 in Complex with Z228588490, PDB code: 5nn2 was solved by D.L.Kunciw, M.Rossmann, J.E.Stokes, C.De Fusco, D.R.Spring, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.27 / 1.81
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	33.360, 93.380, 35.900, 90.00, 100.72, 90.00
R / Rfree (%)	18.7 / 21.9

The binding sites of Fluorine atom in the The Structure of the Polo-Box Domain (Pbd) of PLK1 in Complex with Z228588490 (pdb code 5nn2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The Structure of the Polo-Box Domain (Pbd) of PLK1 in Complex with Z228588490, PDB code: 5nn2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The Structure of the Polo-Box Domain (Pbd) of PLK1 in Complex with Z228588490


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Structure of the Polo-Box Domain (Pbd) of PLK1 in Complex with Z228588490 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:77.9 occ:1.00 FAE A:Z24601 0.0 77.9 1.0 CAN A:Z24601 1.3 71.5 1.0 CAH A:Z24601 2.3 62.4 1.0 CAO A:Z24601 2.4 74.3 1.0 HAH1 A:Z24601 2.5 74.8 1.0 HAJ2 A:Z24601 2.6 91.4 1.0 NAQ A:Z24601 2.8 77.6 1.0 CAJ A:Z24601 2.9 76.1 1.0 HAJ1 A:Z24601 2.9 91.4 1.0 HB3 A:TYR481 3.5 50.1 1.0 HAL1 A:Z24601 3.6 97.7 1.0 CAM A:Z24601 3.6 66.2 1.0 CAG A:Z24601 3.6 75.4 1.0 CAL A:Z24601 3.8 81.4 1.0 CAF A:Z24601 4.1 64.3 1.0 CG A:TYR481 4.2 55.3 1.0 CB A:TYR481 4.3 41.7 1.0 CAP A:Z24601 4.3 82.8 1.0 CD2 A:TYR481 4.4 58.0 1.0 HAG1 A:Z24601 4.4 90.5 1.0 HD2 A:TYR481 4.5 69.6 1.0 OAB A:Z24601 4.6 82.6 1.0 CD1 A:TYR481 4.7 59.0 1.0 FAD A:Z24601 4.7 63.5 1.0 CAI A:Z24601 4.8 80.8 1.0 HB2 A:TYR481 4.8 50.1 1.0 OAC A:Z24601 4.9 85.2 1.0 HAP1 A:Z24601 4.9 99.4 1.0 HD1 A:TYR481 5.0 70.8 1.0 CE2 A:TYR481 5.0 58.2 1.0

Fluorine binding site 2 out of 2 in the The Structure of the Polo-Box Domain (Pbd) of PLK1 in Complex with Z228588490


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Structure of the Polo-Box Domain (Pbd) of PLK1 in Complex with Z228588490 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:63.5 occ:1.00 FAD A:Z24601 0.0 63.5 1.0 CAM A:Z24601 1.3 66.2 1.0 CAF A:Z24601 2.4 64.3 1.0 CAH A:Z24601 2.4 62.4 1.0 HAF1 A:Z24601 2.6 77.1 1.0 HAH1 A:Z24601 2.6 74.8 1.0 HA A:PHE482 3.1 30.3 1.0 HB2 A:TYR485 3.1 40.6 1.0 HB3 A:TYR485 3.4 40.6 1.0 CAG A:Z24601 3.6 75.4 1.0 CAN A:Z24601 3.6 71.5 1.0 CB A:TYR485 3.6 33.8 1.0 O A:TYR481 3.7 33.2 1.0 HB3 A:TYR481 3.8 50.1 1.0 CA A:PHE482 3.9 25.3 1.0 HG11 A:VAL415 4.0 42.5 1.0 C A:TYR481 4.0 41.1 1.0 CG A:TYR485 4.1 35.7 1.0 N A:PHE482 4.1 28.1 1.0 CAO A:Z24601 4.1 74.3 1.0 HD1 A:PHE482 4.2 44.4 1.0 CD1 A:PHE482 4.2 37.0 1.0 HD2 A:TYR417 4.4 62.5 1.0 HAG1 A:Z24601 4.4 90.5 1.0 HD2 A:TYR485 4.4 50.5 1.0 CD2 A:TYR485 4.5 42.1 1.0 CG A:PHE482 4.5 32.9 1.0 HB2 A:TYR481 4.5 50.1 1.0 CE1 A:PHE482 4.6 31.9 1.0 CB A:TYR481 4.6 41.7 1.0 H A:PHE482 4.6 33.8 1.0 H A:TYR485 4.7 40.2 1.0 FAE A:Z24601 4.7 77.9 1.0 CD1 A:TYR485 4.7 33.4 1.0 HE1 A:PHE482 4.8 38.3 1.0 CB A:PHE482 4.8 28.8 1.0 HD1 A:TYR485 4.9 40.0 1.0 CG1 A:VAL415 4.9 35.4 1.0 HG21 A:VAL415 4.9 45.7 1.0 C A:PHE482 4.9 30.9 1.0 CA A:TYR481 4.9 33.4 1.0 O A:PHE482 5.0 28.9 1.0 CD2 A:TYR417 5.0 52.1 1.0

D.L.Kunciw, C.De Fusco, M.Rossmann, J.E.Stokes, A.Renzetti, H.F.Sore, M.Hyvonen, D.R.Spring. A Fragment-Based Approach to Developing Inhibitors of the Cryptic Pocket of the Polo-Like Kinase 1 Polo-Box Domain. To Be Published.