Fluorine in PDB 5drb: Crystal Structure of WNK1 in Complex with WNK463

All present enzymatic activity of Crystal Structure of WNK1 in Complex with WNK463:
2.7.11.1;

The structure of Crystal Structure of WNK1 in Complex with WNK463, PDB code: 5drb was solved by D.Kohls, X.Xie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.53 / 1.65
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	38.642, 57.670, 65.532, 90.00, 89.90, 90.00
R / Rfree (%)	19.7 / 24.1

The binding sites of Fluorine atom in the Crystal Structure of WNK1 in Complex with WNK463 (pdb code 5drb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of WNK1 in Complex with WNK463, PDB code: 5drb:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of WNK1 in Complex with WNK463


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of WNK1 in Complex with WNK463 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:28.1 occ:1.00 F1 A:5FJ501 0.0 28.1 1.0 C2 A:5FJ501 1.4 25.5 1.0 F3 A:5FJ501 2.2 29.3 1.0 F4 A:5FJ501 2.2 27.9 1.0 C5 A:5FJ501 2.3 22.8 1.0 O9 A:5FJ501 2.9 25.8 1.0 O A:LEU369 3.3 25.1 1.0 N6 A:5FJ501 3.3 25.0 1.0 CA A:GLY370 3.5 25.2 1.0 C A:GLY370 3.6 29.1 1.0 CE1 A:PHE265 3.6 39.6 1.0 CZ A:PHE265 3.7 38.7 1.0 O A:GLY370 3.7 31.6 1.0 CD1 A:LEU272 3.8 28.4 1.0 CD2 A:LEU371 3.9 33.6 1.0 C8 A:5FJ501 4.0 25.9 1.0 N A:LEU371 4.1 23.2 1.0 C A:LEU369 4.1 25.6 1.0 N A:GLY370 4.3 24.6 1.0 N7 A:5FJ501 4.3 25.8 1.0 CD1 A:PHE265 4.7 39.4 1.0 CG A:LEU371 4.7 30.0 1.0 CE2 A:PHE265 4.8 39.5 1.0 CA A:LEU371 4.9 24.7 1.0 CA A:ALA269 4.9 27.9 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of WNK1 in Complex with WNK463


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of WNK1 in Complex with WNK463 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:29.3 occ:1.00 F3 A:5FJ501 0.0 29.3 1.0 C2 A:5FJ501 1.3 25.5 1.0 F4 A:5FJ501 2.2 27.9 1.0 F1 A:5FJ501 2.2 28.1 1.0 C5 A:5FJ501 2.3 22.8 1.0 N6 A:5FJ501 2.8 25.0 1.0 CA A:ALA269 3.1 27.9 1.0 CD1 A:LEU272 3.2 28.4 1.0 O9 A:5FJ501 3.5 25.8 1.0 CE2 A:PHE283 3.6 25.3 1.0 CB A:LEU272 3.6 22.4 1.0 CB A:ALA269 3.7 29.2 1.0 N A:ALA269 3.7 22.8 1.0 CG A:LEU272 3.9 23.2 1.0 CZ A:PHE283 3.9 26.7 1.0 O A:GLU268 3.9 31.9 1.0 CD2 A:PHE283 4.0 24.3 1.0 C A:GLU268 4.1 31.5 1.0 N7 A:5FJ501 4.1 25.8 1.0 C A:ALA269 4.2 30.0 1.0 O A:ALA269 4.2 30.2 1.0 C8 A:5FJ501 4.4 25.9 1.0 O A:LEU369 4.4 25.1 1.0 CE1 A:PHE283 4.5 26.5 1.0 CG A:PHE283 4.6 26.2 1.0 CA A:LEU272 4.8 24.3 1.0 CA A:GLY370 4.9 25.2 1.0 CD1 A:PHE283 4.9 24.2 1.0 CG A:GLU268 4.9 42.9 1.0 CZ A:PHE265 5.0 38.7 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of WNK1 in Complex with WNK463


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of WNK1 in Complex with WNK463 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:27.9 occ:1.00 F4 A:5FJ501 0.0 27.9 1.0 C2 A:5FJ501 1.4 25.5 1.0 F3 A:5FJ501 2.2 29.3 1.0 F1 A:5FJ501 2.2 28.1 1.0 C5 A:5FJ501 2.3 22.8 1.0 O9 A:5FJ501 2.7 25.8 1.0 CZ A:PHE283 3.1 26.7 1.0 CE1 A:PHE283 3.4 26.5 1.0 N6 A:5FJ501 3.4 25.0 1.0 CD2 A:LEU299 3.6 32.8 1.0 CE2 A:PHE283 3.7 25.3 1.0 CZ A:PHE265 3.8 38.7 1.0 C8 A:5FJ501 3.9 25.9 1.0 CB A:ALA269 4.1 29.2 1.0 CD1 A:PHE283 4.1 24.2 1.0 N7 A:5FJ501 4.3 25.8 1.0 CA A:ALA269 4.3 27.9 1.0 CD2 A:PHE283 4.4 24.3 1.0 CE2 A:PHE265 4.4 39.5 1.0 CE1 A:PHE265 4.4 39.6 1.0 OG A:SER286 4.6 28.5 0.5 CG A:PHE283 4.6 26.2 1.0 CD2 A:LEU371 4.6 33.6 1.0 CB A:SER286 4.6 30.8 0.5 CB A:SER286 4.7 30.8 0.5 O A:LEU369 4.8 25.1 1.0 OG A:SER286 4.8 31.9 0.5 CG A:LEU299 4.9 29.0 1.0

K.Yamada, H.M.Park, D.F.Rigel, K.Dipetrillo, E.J.Whalen, A.Anisowicz, M.Beil, J.Berstler, C.E.Brocklehurst, D.A.Burdick, S.L.Caplan, M.P.Capparelli, G.Chen, W.Chen, B.Dale, L.Deng, F.Fu, N.Hamamatsu, K.Harasaki, T.Herr, P.Hoffmann, Q.Y.Hu, W.J.Huang, N.Idamakanti, H.Imase, Y.Iwaki, M.Jain, J.Jeyaseelan, M.Kato, V.K.Kaushik, D.Kohls, V.Kunjathoor, D.Lasala, J.Lee, J.Liu, Y.Luo, F.Ma, R.Mo, S.Mowbray, M.Mogi, F.Ossola, P.Pandey, S.J.Patel, S.Raghavan, B.Salem, Y.H.Shanado, G.M.Trakshel, G.Turner, H.Wakai, C.Wang, S.Weldon, J.B.Wielicki, X.Xie, L.Xu, Y.I.Yagi, K.Yasoshima, J.Yin, D.Yowe, J.H.Zhang, G.Zheng, L.Monovich. Small-Molecule Wnk Inhibition Regulates Cardiovascular and Renal Function. Nat.Chem.Biol. V. 12 896 2016.
ISSN: ESSN 1552-4469
PubMed: 27595330
DOI: 10.1038/NCHEMBIO.2168