Fluorine in PDB 16pk: Phosphoglycerate Kinase From Trypanosoma Brucei Bisubstrate Analog

All present enzymatic activity of Phosphoglycerate Kinase From Trypanosoma Brucei Bisubstrate Analog:
2.7.2.3;

The structure of Phosphoglycerate Kinase From Trypanosoma Brucei Bisubstrate Analog, PDB code: 16pk was solved by B.E.Bernstein, J.Bressi, M.Blackburn, M.Gelb, W.G.J.Hol, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	8.00 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.710, 79.760, 81.320, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 23.5

The binding sites of Fluorine atom in the Phosphoglycerate Kinase From Trypanosoma Brucei Bisubstrate Analog (pdb code 16pk). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Phosphoglycerate Kinase From Trypanosoma Brucei Bisubstrate Analog, PDB code: 16pk:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Phosphoglycerate Kinase From Trypanosoma Brucei Bisubstrate Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Phosphoglycerate Kinase From Trypanosoma Brucei Bisubstrate Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:F499 b:22.0 occ:1.00 F11 A:BIS499 0.0 22.0 1.0 C11 A:BIS499 1.3 20.3 1.0 F12 A:BIS499 2.2 19.9 1.0 C12 A:BIS499 2.4 19.9 1.0 PB A:BIS499 2.6 18.0 1.0 O A:HOH1037 2.9 44.0 1.0 C13 A:BIS499 2.9 23.0 1.0 O A:HOH1020 3.0 42.9 1.0 O3A A:BIS499 3.1 17.2 1.0 O3B A:BIS499 3.1 19.3 1.0 O A:HOH970 3.2 31.0 1.0 O A:HOH776 3.3 23.0 1.0 O1A A:BIS499 3.5 18.9 1.0 O A:HOH781 3.5 27.0 1.0 PA A:BIS499 3.6 15.9 1.0 O2A A:BIS499 3.8 14.1 1.0 O2B A:BIS499 3.9 16.0 1.0 C14 A:BIS499 4.4 24.3 1.0 O A:HOH799 4.5 24.8 1.0 NZ A:LYS223 4.8 13.2 1.0 O A:HOH902 4.9 30.4 1.0 C A:GLY398 4.9 10.8 1.0 N A:GLY399 4.9 11.0 1.0

Fluorine binding site 2 out of 4 in the Phosphoglycerate Kinase From Trypanosoma Brucei Bisubstrate Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Phosphoglycerate Kinase From Trypanosoma Brucei Bisubstrate Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:F499 b:19.9 occ:1.00 F12 A:BIS499 0.0 19.9 1.0 C11 A:BIS499 1.3 20.3 1.0 F11 A:BIS499 2.2 22.0 1.0 C12 A:BIS499 2.3 19.9 1.0 PB A:BIS499 2.5 18.0 1.0 C13 A:BIS499 2.9 23.0 1.0 O3B A:BIS499 3.0 19.3 1.0 O A:HOH781 3.0 27.0 1.0 O2B A:BIS499 3.2 16.0 1.0 CA A:GLY398 3.3 10.5 1.0 C A:GLY398 3.4 10.8 1.0 O A:HOH1037 3.5 44.0 1.0 O A:HOH962 3.6 19.2 1.0 O A:HOH862 3.7 47.4 1.0 O A:GLY398 3.8 10.0 1.0 C14 A:BIS499 3.8 24.3 1.0 O3A A:BIS499 3.9 17.2 1.0 N A:GLY399 4.0 11.0 1.0 O A:GLY374 4.4 16.5 1.0 O A:HOH970 4.6 31.0 1.0 N A:GLY398 4.6 12.3 1.0 CA A:GLY376 4.6 10.9 1.0 O A:HOH766 4.7 13.1 1.0 N A:GLY376 4.8 11.3 1.0 CA A:GLY399 4.8 10.3 1.0 O A:HOH776 4.9 23.0 1.0

Fluorine binding site 3 out of 4 in the Phosphoglycerate Kinase From Trypanosoma Brucei Bisubstrate Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Phosphoglycerate Kinase From Trypanosoma Brucei Bisubstrate Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:F499 b:29.6 occ:1.00 F51 A:BIS499 0.0 29.6 1.0 C15 A:BIS499 1.3 25.5 1.0 F52 A:BIS499 2.1 22.4 1.0 C14 A:BIS499 2.4 24.3 1.0 PN A:BIS499 2.6 24.1 1.0 C13 A:BIS499 2.8 23.0 1.0 O A:HOH981 2.8 45.4 1.0 O A:HOH902 2.9 30.4 1.0 ON1 A:BIS499 3.0 20.0 1.0 ON2 A:BIS499 3.1 25.4 1.0 ON3 A:BIS499 3.8 24.0 1.0 O A:HOH874 4.2 43.8 1.0 C12 A:BIS499 4.2 19.9 1.0 O A:HOH872 4.3 46.6 1.0 O A:HOH970 4.7 31.0 1.0

Fluorine binding site 4 out of 4 in the Phosphoglycerate Kinase From Trypanosoma Brucei Bisubstrate Analog


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Phosphoglycerate Kinase From Trypanosoma Brucei Bisubstrate Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:F499 b:22.4 occ:1.00 F52 A:BIS499 0.0 22.4 1.0 C15 A:BIS499 1.3 25.5 1.0 F51 A:BIS499 2.1 29.6 1.0 C14 A:BIS499 2.3 24.3 1.0 PN A:BIS499 2.5 24.1 1.0 ON2 A:BIS499 2.9 25.4 1.0 ON3 A:BIS499 3.1 24.0 1.0 O A:HOH874 3.4 43.8 1.0 C13 A:BIS499 3.6 23.0 1.0 ON1 A:BIS499 3.8 20.0 1.0 O A:HOH900 4.3 41.8 1.0 O A:HOH779 4.3 28.0 1.0 C12 A:BIS499 4.7 19.9 1.0 O A:HOH981 4.7 45.4 1.0 O A:HOH1032 4.7 36.5 1.0 O A:HOH902 4.8 30.4 1.0

B.E.Bernstein, D.M.Williams, J.C.Bressi, P.Kuhn, M.H.Gelb, G.M.Blackburn, W.G.Hol. A Bisubstrate Analog Induces Unexpected Conformational Changes in Phosphoglycerate Kinase From Trypanosoma Brucei. J.Mol.Biol. V. 279 1137 1998.
ISSN: ISSN 0022-2836
PubMed: 9642090
DOI: 10.1006/JMBI.1998.1835