Chlorine in PDB 6fbb: Crystal Structure of 14-3-3 Sigma in Complex with Wild-Type SHROOM3

The structure of Crystal Structure of 14-3-3 Sigma in Complex with Wild-Type SHROOM3, PDB code: 6fbb was solved by S.Leysen, F.A.Meijer, L.G.Milroy, C.Ottmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.63 / 1.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.528, 112.241, 62.725, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 16.6

The structure of Crystal Structure of 14-3-3 Sigma in Complex with Wild-Type SHROOM3 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of 14-3-3 Sigma in Complex with Wild-Type SHROOM3 (pdb code 6fbb). 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 14-3-3 Sigma in Complex with Wild-Type SHROOM3, PDB code: 6fbb:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of 14-3-3 Sigma in Complex with Wild-Type SHROOM3


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 14-3-3 Sigma in Complex with Wild-Type SHROOM3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:15.9 occ:1.00 HZ3 A:LYS9 2.2 14.3 1.0 HD3 A:LYS9 3.0 13.6 1.0 NZ A:LYS9 3.1 11.9 1.0 HZ2 A:LYS9 3.5 14.3 1.0 HZ A:PHE25 3.6 12.2 1.0 HZ1 A:LYS9 3.6 14.3 1.0 HE2 A:LYS9 3.7 13.8 1.0 CE A:LYS9 3.7 11.5 1.0 CD A:LYS9 3.7 11.3 1.0 HE1 A:MET1 3.9 17.2 1.0 HE1 A:PHE25 3.9 13.1 1.0 HD2 A:LYS9 4.1 13.6 1.0 CZ A:PHE25 4.3 10.2 1.0 HE2 A:MET1 4.3 17.2 1.0 CE1 A:PHE25 4.4 10.9 1.0 CE A:MET1 4.5 14.4 1.0 HE3 A:LYS9 4.7 13.8 1.0 HG2 A:LYS9 4.9 13.1 1.0 CG A:LYS9 5.0 10.9 1.0 O A:HOH658 5.0 38.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of 14-3-3 Sigma in Complex with Wild-Type SHROOM3


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 14-3-3 Sigma in Complex with Wild-Type SHROOM3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:40.5 occ:1.00 HG3 A:LYS160 2.5 30.6 1.0 HE3 A:LYS160 2.8 39.9 1.0 O A:ASP156 2.8 14.4 1.0 HA A:ASP156 2.9 16.0 1.0 HB2 A:LYS159 3.0 22.4 1.0 CG A:LYS160 3.4 25.5 1.0 CA A:ASP156 3.6 13.3 1.0 C A:ASP156 3.6 12.6 1.0 CE A:LYS160 3.6 33.2 1.0 HG2 A:LYS160 3.7 30.6 1.0 HB3 A:ASP156 3.7 19.3 1.0 CB A:LYS159 3.8 18.6 1.0 HE2 A:LYS160 3.8 39.9 1.0 H A:LYS160 3.9 18.2 1.0 HB3 A:LYS159 3.9 22.4 1.0 CD A:LYS160 4.0 30.0 1.0 CB A:ASP156 4.1 16.1 1.0 N A:LYS160 4.1 15.2 1.0 HD2 A:LYS160 4.2 36.0 1.0 HD2 A:LYS159 4.4 33.1 1.0 CB A:LYS160 4.4 19.8 1.0 H A:LYS159 4.5 15.6 1.0 OD1 A:ASP156 4.5 20.4 1.0 C A:LYS159 4.5 15.5 1.0 HB2 A:LYS160 4.6 23.8 1.0 CA A:LYS159 4.6 15.3 1.0 O A:MET155 4.6 12.6 1.0 CG A:ASP156 4.7 19.6 1.0 CA A:LYS160 4.7 16.2 1.0 HA A:LYS160 4.7 19.5 1.0 NZ A:LYS160 4.8 35.3 1.0 N A:ASP156 4.8 12.3 1.0 CG A:LYS159 4.8 23.0 1.0 HG3 A:LYS159 4.9 27.6 1.0 N A:ILE157 4.9 12.1 1.0 HD3 A:LYS160 4.9 36.0 1.0 N A:LYS159 4.9 13.0 1.0 HE3 A:LYS159 4.9 37.6 1.0 HZ2 A:LYS160 4.9 42.4 1.0 HZ1 A:LYS160 4.9 42.4 1.0 HB2 A:ASP156 5.0 19.3 1.0

J.W.Prokop, N.C.Yeo, C.Ottmann, S.B.Chhetri, K.L.Florus, E.J.Ross, N.Sosonkina, B.A.Link, B.I.Freedman, C.J.Coppola, C.Mcdermott-Roe, S.Leysen, L.G.Milroy, F.A.Meijer, A.M.Geurts, F.J.Rauscher, R.Ramaker, M.J.Flister, H.J.Jacob, E.M.Mendenhall, J.Lazar. Characterization of Coding/Noncoding Variants FORSHROOM3IN Patients with Ckd. J. Am. Soc. Nephrol. V. 29 1525 2018.
ISSN: ISSN 1533-3450
PubMed: 29476007
DOI: 10.1681/ASN.2017080856