Chlorine in PDB 4ygl: NACLO4--Interactions Between Hofmeister Anions and the Binding Pocket of A Protein

All present enzymatic activity of NACLO4--Interactions Between Hofmeister Anions and the Binding Pocket of A Protein:
4.2.1.1;

The structure of NACLO4--Interactions Between Hofmeister Anions and the Binding Pocket of A Protein, PDB code: 4ygl was solved by J.M.Fox, K.Kang, W.Sherman, A.Heroux, G.M.Sastry, M.Baghbanzadeh, M.R.Lockett, G.M.Whitesides, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.93 / 1.51
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.138, 41.040, 72.878, 90.00, 104.45, 90.00
R / Rfree (%)	18.8 / 21.3

The structure of NACLO4--Interactions Between Hofmeister Anions and the Binding Pocket of A Protein also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the NACLO4--Interactions Between Hofmeister Anions and the Binding Pocket of A Protein (pdb code 4ygl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the NACLO4--Interactions Between Hofmeister Anions and the Binding Pocket of A Protein, PDB code: 4ygl:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the NACLO4--Interactions Between Hofmeister Anions and the Binding Pocket of A Protein


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of NACLO4--Interactions Between Hofmeister Anions and the Binding Pocket of A Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:9.6 occ:1.00 CL A:LCP303 0.0 9.6 1.0 O3 A:LCP303 1.5 13.6 1.0 O1 A:LCP303 1.5 12.8 1.0 O4 A:LCP303 1.5 9.8 1.0 O2 A:LCP303 1.5 16.0 1.0 O A:OH302 3.5 7.0 1.0 O A:HOH516 3.6 12.3 1.0 ZN A:ZN301 4.0 5.3 1.0 CD2 A:LEU198 4.0 8.1 1.0 N A:THR199 4.1 5.3 1.0 CA A:LEU198 4.1 5.0 1.0 O A:HOH519 4.1 9.8 1.0 CZ2 A:TRP209 4.3 5.8 1.0 CG2 A:VAL143 4.3 6.8 1.0 CG2 A:VAL121 4.3 5.5 1.0 ND1 A:HIS119 4.3 5.0 1.0 CH2 A:TRP209 4.4 6.0 1.0 CE1 A:HIS94 4.4 6.1 1.0 OG1 A:THR199 4.5 5.8 1.0 CG1 A:VAL143 4.5 6.0 1.0 CB A:LEU198 4.5 6.4 1.0 NE2 A:HIS94 4.6 6.1 1.0 C A:LEU198 4.7 5.2 1.0 CG A:HIS119 4.9 4.4 1.0 CG A:LEU198 4.9 7.6 1.0 CB A:VAL143 5.0 6.0 1.0 CB A:HIS119 5.0 4.5 1.0

Chlorine binding site 2 out of 3 in the NACLO4--Interactions Between Hofmeister Anions and the Binding Pocket of A Protein


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of NACLO4--Interactions Between Hofmeister Anions and the Binding Pocket of A Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:18.9 occ:1.00 CL A:LCP304 0.0 18.9 1.0 O2 A:LCP304 1.5 21.1 1.0 O4 A:LCP304 1.5 20.5 1.0 O1 A:LCP304 1.6 20.4 1.0 O3 A:LCP304 1.6 22.0 1.0 O A:HOH572 3.4 19.1 1.0 CG A:LYS159 3.6 18.7 1.0 CA A:LYS159 3.9 9.8 1.0 N A:LYS159 4.2 9.0 1.0 CB A:LYS159 4.3 11.6 1.0 CB A:ASP162 4.4 12.6 1.0 C A:GLN158 4.5 9.2 1.0 CE A:LYS159 4.6 28.8 1.0 O A:GLN158 4.6 8.5 1.0 CD A:LYS159 4.6 24.3 1.0 CG A:ASP162 4.6 16.1 1.0 O A:HOH450 4.7 18.5 1.0 OD2 A:ASP162 4.7 18.9 1.0 CG A:GLN158 4.8 10.5 1.0

Chlorine binding site 3 out of 3 in the NACLO4--Interactions Between Hofmeister Anions and the Binding Pocket of A Protein


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of NACLO4--Interactions Between Hofmeister Anions and the Binding Pocket of A Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:18.4 occ:1.00 CL A:LCP305 0.0 18.4 1.0 O2 A:LCP305 1.6 20.0 1.0 O4 A:LCP305 1.6 18.7 1.0 O1 A:LCP305 1.6 18.7 1.0 O3 A:LCP305 1.6 19.4 1.0 O A:HOH467 3.8 11.0 1.0 CE1 A:HIS15 3.8 15.3 1.0 NE2 A:HIS15 3.9 14.7 1.0 ND1 A:HIS10 4.1 18.8 1.0 O A:GLY9 4.4 20.0 1.0 CE1 A:HIS10 4.6 17.2 1.0

J.M.Fox, K.Kang, W.Sherman, A.Heroux, M.Sastry, M.Baghbanzadeh, M.R.Lockett, G.M.Whitesides. Interactions Between Hofmeister Anions and the Binding Pocket of A Protein. J.Am.Chem.Soc. 2015.
ISSN: ESSN 1520-5126
PubMed: 25738615
DOI: 10.1021/JACS.5B00187