Fluorine in PDB 8ohl: Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry H09

All present enzymatic activity of Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry H09:
2.7.7.85;

The structure of Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry H09, PDB code: 8ohl was solved by T.B.Garbers, P.Neumann, J.Wollenhaupt, M.S.Weiss, R.Ficner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.85 / 1.29
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	118.94, 38.8, 68.17, 90, 95.4, 90
R / Rfree (%)	19.7 / 21.5

The structure of Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry H09 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry H09 (pdb code 8ohl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry H09, PDB code: 8ohl:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry H09


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry H09 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:21.0 occ:0.20 F01 A:VOF301 0.0 21.0 0.2 C02 A:VOF301 1.4 20.2 0.2 O A:HOH510 1.9 52.8 0.8 O A:HOH491 1.9 44.2 0.8 N03 A:VOF301 2.3 20.2 0.2 C09 A:VOF301 2.4 20.1 0.2 C04 A:VOF301 2.8 20.0 0.2 O A:HOH438 3.0 41.0 1.0 C11 A:VOF301 3.2 19.9 0.2 O10 A:VOF301 3.4 20.6 0.2 C16 A:VOF301 3.5 20.0 0.2 N08 A:VOF301 3.6 19.8 0.2 O A:HOH486 3.7 49.3 0.8 O A:HOH454 4.0 21.1 1.0 HB1 A:ALA124 4.1 25.6 1.0 N05 A:VOF301 4.1 20.4 0.2 O A:LEU240 4.2 28.9 1.0 C12 A:VOF301 4.2 19.6 0.2 HG23 A:VAL228 4.2 23.7 1.0 O A:HOH507 4.2 47.5 0.8 HA A:THR241 4.3 36.5 1.0 O A:HOH497 4.5 47.1 0.8 C07 A:VOF301 4.5 19.4 0.2 C15 A:VOF301 4.7 20.1 0.2 HB3 A:ALA124 4.8 25.6 1.0 HG21 A:VAL228 4.8 23.7 1.0 CB A:ALA124 4.8 21.3 1.0 CG2 A:VAL228 4.9 19.8 1.0 HA2 A:GLY227 5.0 24.5 1.0 H A:GLU242 5.0 37.2 1.0

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry H09


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X- Entry H09 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:20.7 occ:0.20 F06 A:VOF301 0.0 20.7 0.2 O A:HOH497 1.2 47.1 0.8 N05 A:VOF301 1.4 20.4 0.2 C07 A:VOF301 2.5 19.4 0.2 C04 A:VOF301 2.5 20.0 0.2 HG11 A:VAL228 2.5 22.3 1.0 HD22 A:LEU245 2.9 27.9 1.0 HG21 A:VAL228 2.9 23.7 1.0 HB A:VAL228 2.9 22.8 1.0 HB2 A:LEU245 3.0 28.6 1.0 HA A:GLU242 3.1 39.9 1.0 CG1 A:VAL228 3.2 18.6 1.0 HB3 A:LEU245 3.3 28.6 1.0 O A:HOH491 3.3 44.2 0.8 CB A:VAL228 3.4 18.9 1.0 O A:THR241 3.4 29.8 1.0 HG12 A:VAL228 3.4 22.3 1.0 HD23 A:LEU245 3.5 27.9 1.0 CB A:LEU245 3.6 23.8 1.0 CG2 A:VAL228 3.6 19.8 1.0 CD2 A:LEU245 3.6 23.2 1.0 HB2 A:LEU240 3.6 29.9 1.0 N08 A:VOF301 3.7 19.8 0.2 N03 A:VOF301 3.7 20.2 0.2 HG22 A:ILE120 3.8 23.7 1.0 C A:THR241 3.8 29.8 1.0 O A:LEU240 3.8 28.9 1.0 HG21 A:ILE120 3.9 23.7 1.0 CA A:GLU242 3.9 33.2 1.0 N A:GLU242 4.0 31.0 1.0 HG23 A:VAL228 4.0 23.7 1.0 HG13 A:VAL228 4.1 22.3 1.0 CG A:LEU245 4.2 23.2 1.0 CG2 A:ILE120 4.3 19.8 1.0 H A:LEU245 4.3 30.2 1.0 C A:LEU240 4.3 28.1 1.0 HB3 A:LEU240 4.3 29.9 1.0 HG22 A:VAL228 4.3 23.7 1.0 CB A:LEU240 4.4 24.9 1.0 HD21 A:LEU245 4.4 27.9 1.0 H A:GLU242 4.5 37.2 1.0 HA A:THR241 4.7 36.5 1.0 HD13 A:LEU245 4.7 27.6 1.0 HG3 A:GLU242 4.7 84.1 1.0 CA A:THR241 4.7 30.4 1.0 N A:THR241 4.8 29.0 1.0 CA A:LEU245 4.8 24.4 1.0 HG23 A:ILE120 4.9 23.7 1.0 CA A:VAL228 4.9 18.9 1.0 C A:GLU242 4.9 30.9 1.0 HD12 A:LEU240 4.9 29.1 1.0 HG A:LEU245 4.9 27.8 1.0 N A:LEU245 4.9 25.2 1.0 CB A:GLU242 4.9 43.9 1.0 O A:GLU242 5.0 29.6 1.0 HG2 A:GLU242 5.0 84.1 1.0

T.B.Garbers, P.Neumann, J.Wollenhaupt, M.S.Weiss, R.Ficner. Pandda Analysis Group Deposition -- Cdaa in Complex with Fragment F2X-Entry H09 To Be Published.