Fluorine in PDB 5qqe: Pandda Analysis Group Deposition -- Crystal Structure of Kalirin/RAC1 in Complex with Molport-009-531-494

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Kalirin/RAC1 in Complex with Molport-009-531-494:
2.7.11.1;

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Kalirin/RAC1 in Complex with Molport-009-531-494, PDB code: 5qqe was solved by J.L.Gray, T.Krojer, R.Talon, A.Douangamath, C.Jimenez Antunez, C.Bountra, C.H.Arrowsmith, A.Edwards, P.E.Brennan, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.11 / 1.95
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	62.807, 62.807, 342.646, 90.00, 90.00, 120.00
R / Rfree (%)	21.8 / 28.4

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Kalirin/RAC1 in Complex with Molport-009-531-494 (pdb code 5qqe). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of Kalirin/RAC1 in Complex with Molport-009-531-494, PDB code: 5qqe:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Kalirin/RAC1 in Complex with Molport-009-531-494


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 -- Crystal Structure of Kalirin/RAC1 in Complex with Molport-009-531-494 within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:68.8 occ:0.72 F A:N5S202 0.0 68.8 0.7 C13 A:N5S202 1.3 59.9 0.7 F2 A:N5S202 2.1 71.1 0.7 F1 A:N5S202 2.2 52.3 0.7 C5 A:N5S202 2.5 55.9 0.7 O A:HOH389 2.6 82.3 1.0 C6 A:N5S202 3.0 55.6 0.7 O1 A:N5S202 3.1 56.0 0.7 C4 A:N5S202 3.6 53.6 0.7 O A:N5S202 3.7 48.6 0.7 CD2 A:LEU119 3.7 43.7 1.0 C7 A:N5S202 3.8 47.5 0.7 CD1 A:LEU119 4.5 38.0 1.0 CG A:LEU119 4.7 40.0 1.0 N A:N5S202 4.9 42.4 0.7 C3 A:N5S202 4.9 53.7 0.7 C1 A:N5S202 5.0 45.0 0.7 O A:HOH304 5.0 76.7 1.0

Fluorine binding site 2 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Kalirin/RAC1 in Complex with Molport-009-531-494


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 -- Crystal Structure of Kalirin/RAC1 in Complex with Molport-009-531-494 within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:52.3 occ:0.72 F1 A:N5S202 0.0 52.3 0.7 C13 A:N5S202 1.4 59.9 0.7 F2 A:N5S202 2.1 71.1 0.7 F A:N5S202 2.2 68.8 0.7 O A:N5S202 2.3 48.6 0.7 C5 A:N5S202 2.6 55.9 0.7 C4 A:N5S202 2.9 53.6 0.7 C7 A:N5S202 3.0 47.5 0.7 C6 A:N5S202 3.1 55.6 0.7 C1 A:N5S202 3.4 45.0 0.7 C A:N5S202 3.6 48.4 0.7 O1 A:N5S202 3.8 56.0 0.7 O A:HOH316 4.1 58.6 1.0 CD2 A:LEU119 4.1 43.7 1.0 N A:N5S202 4.2 42.4 0.7 C3 A:N5S202 4.2 53.7 0.7 O A:HOH304 4.2 76.7 1.0 C2 A:N5S202 4.5 48.2 0.7 O A:HOH389 4.5 82.3 1.0 OD2 A:ASP118 4.8 36.5 1.0

Fluorine binding site 3 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of Kalirin/RAC1 in Complex with Molport-009-531-494


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Pandda Analysis Group Deposition -- Crystal Structure of Kalirin/RAC1 in Complex with Molport-009-531-494 within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:71.1 occ:0.72 F2 A:N5S202 0.0 71.1 0.7 C13 A:N5S202 1.3 59.9 0.7 F1 A:N5S202 2.1 52.3 0.7 F A:N5S202 2.1 68.8 0.7 C5 A:N5S202 2.6 55.9 0.7 O A:N5S202 2.6 48.6 0.7 O1 A:N5S202 3.0 56.0 0.7 C4 A:N5S202 3.0 53.6 0.7 O A:HOH304 3.3 76.7 1.0 C1 A:N5S202 3.7 45.0 0.7 C6 A:N5S202 3.9 55.6 0.7 O A:HOH389 4.1 82.3 1.0 C A:N5S202 4.1 48.4 0.7 C3 A:N5S202 4.2 53.7 0.7 C7 A:N5S202 4.4 47.5 0.7 C2 A:N5S202 4.6 48.2 0.7

J.L.Gray, T.Krojer, R.Talon, A.Douangamath, C.Jimenez Antunez, C.Bountra, C.H.Arrowsmith, A.Edwards, P.E.Brennan, F.Von Delft. Pandda Analysis Group Deposition To Be Published.