Fluorine in PDB 5rkx: Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Z1324080698

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Z1324080698, PDB code: 5rkx was solved by H.Grosjean, A.Aimon, T.Krojer, R.Talon, A.Douangamath, L.Koekemoer, C.H.Arrowsmith, A.Edwards, C.Bountra, F.Von Delft, P.C.Biggin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.13 / 1.24
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	81.520, 27.470, 56.080, 90.00, 100.11, 90.00
R / Rfree (%)	19.2 / 21.1

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Z1324080698 (pdb code 5rkx). 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 -- Crystal Structure of Phip in Complex with Z1324080698, PDB code: 5rkx:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Z1324080698


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 Phip in Complex with Z1324080698 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1501 b:17.6 occ:0.64 F A:UR11501 0.0 17.6 0.6 C3 A:UR11501 1.3 18.2 0.6 C2 A:UR11501 2.3 18.4 0.6 C4 A:UR11501 2.3 18.1 0.6 OG A:SER1392 2.8 12.0 0.5 O A:SER1392 3.1 13.6 0.5 O A:SER1392 3.2 14.1 0.5 N A:TYR1404 3.6 12.9 1.0 C1 A:UR11501 3.6 18.3 0.6 C5 A:UR11501 3.6 18.4 0.6 CG2 A:ILE1403 3.6 15.1 1.0 CB A:THR1396 3.7 15.7 1.0 CB A:SER1392 3.7 16.2 0.5 CA A:SER1392 3.7 14.2 0.5 CA A:SER1392 3.8 12.8 0.5 C A:SER1392 3.8 13.4 0.5 C A:SER1392 3.8 14.0 0.5 CB A:SER1392 3.8 12.5 0.5 CA A:TYR1404 3.8 13.4 1.0 CB A:TYR1404 3.9 13.8 1.0 CB A:ILE1403 3.9 14.4 1.0 C A:ILE1403 4.0 13.0 1.0 C6 A:UR11501 4.1 18.5 0.6 OG1 A:THR1396 4.1 16.0 1.0 CA A:THR1396 4.2 15.1 1.0 N A:THR1396 4.2 15.6 1.0 OG A:SER1401 4.2 21.2 1.0 O A:HOH1641 4.3 28.6 1.0 OG A:SER1392 4.4 19.4 0.5 CA A:ILE1403 4.5 13.4 1.0 O A:ILE1403 4.7 12.9 1.0 C A:UR11501 4.8 18.4 0.6 CG2 A:THR1396 4.8 17.1 1.0 CG A:TYR1404 4.9 14.4 1.0 CD1 A:TYR1404 4.9 15.1 1.0 C A:TYR1395 4.9 15.3 1.0 S A:UR11501 5.0 18.4 0.6 O1 A:UR11501 5.0 19.4 0.6 N A:LYS1393 5.0 13.6 1.0 O A:HOH1616 5.0 20.5 1.0

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of Phip in Complex with Z1324080698


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 Phip in Complex with Z1324080698 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1502 b:36.9 occ:0.64 F A:UR11502 0.0 36.9 0.6 C3 A:UR11502 1.3 36.5 0.6 C2 A:UR11502 2.3 36.2 0.6 C4 A:UR11502 2.4 36.5 0.6 CB A:CYS1335 2.8 25.4 1.0 O A:LEU1331 3.3 18.4 1.0 SG A:CYS1335 3.3 32.2 1.0 CE2 A:PHE1413 3.4 17.3 1.0 C1 A:UR11502 3.6 35.9 0.6 C5 A:UR11502 3.6 36.3 0.6 CD2 A:PHE1413 3.7 16.2 1.0 CZ A:PHE1413 3.8 17.8 1.0 C A:LEU1331 3.9 17.4 1.0 CA A:ILE1332 4.1 14.8 1.0 C6 A:UR11502 4.1 36.1 0.6 O A:HOH1628 4.1 35.5 1.0 CA A:CYS1335 4.1 23.0 1.0 O A:HOH1815 4.2 48.4 1.0 CG A:PHE1413 4.2 14.8 1.0 N A:ILE1332 4.3 15.3 1.0 CE1 A:PHE1413 4.3 17.6 1.0 O A:HOH1765 4.4 33.4 1.0 CD1 A:PHE1413 4.5 16.4 1.0 N A:CYS1335 4.5 23.9 1.0 CD1 A:LEU1410 4.5 18.1 1.0 O A:ILE1332 4.6 15.3 1.0 C A:ILE1332 4.7 15.8 1.0 CB A:LEU1331 4.8 18.6 1.0 C A:UR11502 4.8 35.6 0.6 CA A:LEU1331 4.9 18.6 1.0 CG1 A:ILE1332 4.9 16.7 1.0

H.Grosjean, A.Aimon, T.Krojer, R.Talon, A.Douangamath, L.Koekemoer, C.H.Arrowsmith, A.Edwards, C.Bountra, F.Von Delft, P.C.Biggin. Pandda Analysis Group Deposition of Ground-State Model To Be Published.