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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 4ygl:

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

Chlorine Binding Sites:

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 4ygl

Go back to Chlorine Binding Sites List in 4ygl
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 4ygl

Go back to Chlorine Binding Sites List in 4ygl
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 4ygl

Go back to Chlorine Binding Sites List in 4ygl
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

Reference:

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
Page generated: Sat Dec 12 11:25:37 2020

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