Chlorine in PDB 5tf9: Crystal Structure of WNK1 in Complex with MN2+Amppnp and WNK476

All present enzymatic activity of Crystal Structure of WNK1 in Complex with MN2+Amppnp and WNK476:
2.7.11.1;

The structure of Crystal Structure of WNK1 in Complex with MN2+Amppnp and WNK476, PDB code: 5tf9 was solved by X.Xie, J.Gunawan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.03 / 2.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	83.065, 104.482, 69.604, 90.00, 116.50, 90.00
R / Rfree (%)	19.5 / 26.6

The structure of Crystal Structure of WNK1 in Complex with MN2+Amppnp and WNK476 also contains other interesting chemical elements:

Manganese	(Mn)	2 atoms
Calcium	(Ca)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of WNK1 in Complex with MN2+Amppnp and WNK476 (pdb code 5tf9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of WNK1 in Complex with MN2+Amppnp and WNK476, PDB code: 5tf9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of WNK1 in Complex with MN2+Amppnp and WNK476


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of WNK1 in Complex with MN2+Amppnp and WNK476 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:45.7 occ:1.00 CL3 A:7AV501 0.0 45.7 1.0 C30 A:7AV501 1.8 41.1 1.0 C29 A:7AV501 2.7 40.8 1.0 C31 A:7AV501 2.7 41.6 1.0 CB A:ALA372 3.8 30.5 1.0 CG2 A:ILE345 3.9 27.5 1.0 C28 A:7AV501 4.0 36.6 1.0 C32 A:7AV501 4.0 37.1 1.0 CD1 A:LEU374 4.1 37.5 1.0 CG1 A:ILE345 4.2 31.1 1.0 N A:THR373 4.2 39.8 1.0 C A:ALA372 4.2 37.1 1.0 CD2 A:LEU374 4.3 55.5 1.0 CE A:MET271 4.3 44.8 1.0 C A:THR373 4.3 39.7 1.0 O A:THR373 4.4 36.1 1.0 CA A:THR373 4.5 37.0 1.0 O A:ALA372 4.5 36.7 1.0 CD2 A:LEU272 4.5 33.3 1.0 SD A:MET271 4.6 50.5 1.0 C27 A:7AV501 4.6 41.0 1.0 CB A:ILE345 4.6 33.3 1.0 CA A:ALA372 4.6 34.2 1.0 CD1 A:ILE345 4.7 31.0 1.0 N A:LEU374 4.8 38.2 1.0 CG A:LEU374 4.8 44.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of WNK1 in Complex with MN2+Amppnp and WNK476


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of WNK1 in Complex with MN2+Amppnp and WNK476 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:53.9 occ:1.00 CL3 B:7AV501 0.0 53.9 1.0 C30 B:7AV501 1.8 36.0 1.0 C31 B:7AV501 2.7 32.0 1.0 C29 B:7AV501 2.7 32.8 1.0 CG2 B:ILE345 3.6 31.8 1.0 CB B:ALA372 3.8 28.9 1.0 CE B:MET271 3.9 47.3 1.0 C28 B:7AV501 4.0 32.1 1.0 C32 B:7AV501 4.0 31.7 1.0 N B:THR373 4.1 35.3 1.0 CG1 B:ILE345 4.1 40.5 1.0 C B:ALA372 4.3 37.1 1.0 C B:THR373 4.3 38.7 1.0 CG B:LEU374 4.3 40.7 1.0 O B:THR373 4.3 44.6 1.0 CA B:THR373 4.4 38.3 1.0 CD2 B:LEU272 4.5 36.3 1.0 CB B:ILE345 4.5 37.0 1.0 CD1 B:ILE345 4.5 44.2 1.0 C27 B:7AV501 4.6 33.9 1.0 CD2 B:LEU374 4.6 47.9 1.0 CA B:ALA372 4.7 33.7 1.0 O B:ALA372 4.7 40.3 1.0 SD B:MET271 4.7 61.6 1.0 N B:LEU374 4.8 33.3 1.0 CD1 B:LEU374 4.9 40.5 1.0

K.Yamada, J.H.Zhang, X.Xie, J.Reinhardt, A.Q.Xie, D.Lasala, D.Kohls, D.Yowe, D.Burdick, H.Yoshisue, H.Wakai, I.Schmidt, J.Gunawan, K.Yasoshima, Q.K.Yue, M.Kato, M.Mogi, N.Idamakanti, N.Kreder, P.Drueckes, P.Pandey, T.Kawanami, W.Huang, Y.I.Yagi, Z.Deng, H.M.Park. Discovery and Characterization of Allosteric Wnk Kinase Inhibitors. Acs Chem. Biol. V. 11 3338 2016.
ISSN: ESSN 1554-8937
PubMed: 27712055
DOI: 10.1021/ACSCHEMBIO.6B00511