Chlorine in PDB 5fql: Insights Into Hunter Syndrome From the Structure of Iduronate-2- Sulfatase

All present enzymatic activity of Insights Into Hunter Syndrome From the Structure of Iduronate-2- Sulfatase:
3.1.6.13;

The structure of Insights Into Hunter Syndrome From the Structure of Iduronate-2- Sulfatase, PDB code: 5fql was solved by M.Demydchuk, C.H.Hill, A.Zhou, G.Bunkoczi, P.E.Stein, D.Marchesan, J.E.Deane, R.J.Read, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.53 / 2.30
Space group	P 31 1 2
Cell size a, b, c (Å), α, β, γ (°)	71.050, 71.050, 285.879, 90.00, 90.00, 120.00
R / Rfree (%)	18.1 / 20.8

The structure of Insights Into Hunter Syndrome From the Structure of Iduronate-2- Sulfatase also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Insights Into Hunter Syndrome From the Structure of Iduronate-2- Sulfatase (pdb code 5fql). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Insights Into Hunter Syndrome From the Structure of Iduronate-2- Sulfatase, PDB code: 5fql:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Insights Into Hunter Syndrome From the Structure of Iduronate-2- Sulfatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Insights Into Hunter Syndrome From the Structure of Iduronate-2- Sulfatase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1567 b:47.6 occ:1.00 HE2 A:HIS226 2.3 52.3 1.0 HD1 A:HIS159 2.6 57.4 1.0 HD2 A:PRO160 2.6 50.6 1.0 HB3 A:HIS159 2.9 49.7 1.0 O A:HOH2022 3.1 48.0 1.0 HA2 A:GLY134 3.1 51.3 1.0 NE2 A:HIS226 3.1 43.6 1.0 ND1 A:HIS159 3.3 47.8 1.0 C A:GLY134 3.3 41.6 1.0 HA A:HIS159 3.4 50.7 1.0 HB2 A:LYS135 3.5 54.6 1.0 O A:GLY134 3.6 38.7 1.0 CD A:PRO160 3.6 42.1 1.0 N A:LYS135 3.6 42.4 1.0 CB A:HIS159 3.6 41.4 1.0 HE1 A:HIS226 3.7 53.7 1.0 CA A:GLY134 3.7 42.7 1.0 CE1 A:HIS226 3.8 44.8 1.0 HA A:LYS135 3.8 54.1 1.0 CG A:HIS159 3.9 51.1 1.0 H A:LYS135 3.9 50.8 1.0 HG2 A:PRO160 3.9 54.2 1.0 CA A:HIS159 3.9 42.3 1.0 CA A:LYS135 4.1 45.1 1.0 HD3 A:PRO160 4.1 50.6 1.0 CD2 A:HIS226 4.3 45.0 1.0 CB A:LYS135 4.3 45.5 1.0 CG A:PRO160 4.3 45.2 1.0 N A:PRO160 4.3 46.5 1.0 HA3 A:GLY134 4.3 51.3 1.0 HG3 A:GLU163 4.4 72.1 1.0 CE1 A:HIS159 4.4 50.8 1.0 C A:HIS159 4.5 43.6 1.0 HB2 A:HIS159 4.5 49.7 1.0 O A:HOH2020 4.5 44.2 1.0 HD2 A:HIS226 4.5 54.0 1.0 O A:HOH2030 4.5 54.3 1.0 H A:GLY134 4.5 52.9 1.0 HG3 A:PRO160 4.6 54.2 1.0 N A:GLY134 4.7 44.0 1.0 HE1 A:HIS159 4.7 61.0 1.0 HB3 A:LYS135 4.8 54.6 1.0 O A:HOH2061 4.8 40.3 1.0 HB2 A:GLU163 4.9 64.5 1.0

Chlorine binding site 2 out of 3 in the Insights Into Hunter Syndrome From the Structure of Iduronate-2- Sulfatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Insights Into Hunter Syndrome From the Structure of Iduronate-2- Sulfatase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1568 b:61.2 occ:1.00 HE2 A:HIS179 2.2 75.6 1.0 H A:GLU177 2.4 95.0 1.0 H A:ASP175 2.6 89.5 1.0 HB2 A:ASP175 2.7 94.0 1.0 HB2 A:GLU177 2.8 0.8 1.0 HA3 A:GLY173 3.1 75.7 1.0 NE2 A:HIS179 3.1 63.0 1.0 N A:GLU177 3.2 79.2 1.0 H A:GLY176 3.3 88.1 1.0 N A:ASP175 3.3 74.5 1.0 N A:GLY176 3.5 73.4 1.0 CB A:ASP175 3.6 78.3 1.0 CB A:GLU177 3.6 90.7 1.0 C A:ASP175 3.6 72.4 1.0 HG2 A:GLU177 3.6 0.1 1.0 CA A:ASP175 3.6 73.3 1.0 HD2 A:PRO174 3.7 94.1 1.0 H A:GLY173 3.7 72.4 1.0 CA A:GLY173 3.7 63.0 1.0 C A:GLY173 3.7 70.2 1.0 CA A:GLU177 3.8 81.0 1.0 O A:GLU177 3.9 72.6 1.0 CE1 A:HIS179 4.0 63.6 1.0 HE1 A:HIS179 4.0 76.3 1.0 N A:PRO174 4.1 76.0 1.0 HB3 A:ASP175 4.1 94.0 1.0 CD2 A:HIS179 4.1 62.0 1.0 O A:GLY173 4.1 71.2 1.0 CG A:GLU177 4.1 0.9 1.0 N A:GLY173 4.2 60.3 1.0 HD2 A:HIS179 4.2 74.3 1.0 C A:GLU177 4.2 75.4 1.0 C A:GLY176 4.3 76.3 1.0 O A:ASP175 4.3 71.9 1.0 CD A:PRO174 4.3 78.4 1.0 HB3 A:GLU177 4.4 0.8 1.0 HG3 A:GLU177 4.4 0.1 1.0 CA A:GLY176 4.4 74.4 1.0 HG2 A:PRO174 4.5 99.2 1.0 C A:PRO174 4.5 77.0 1.0 OD2 A:ASP175 4.6 87.2 1.0 HA2 A:GLY173 4.6 75.7 1.0 HA A:ASP175 4.6 87.9 1.0 CG A:ASP175 4.6 84.5 1.0 HA A:GLU177 4.7 97.2 1.0 CA A:PRO174 4.9 80.0 1.0 CG A:PRO174 4.9 82.7 1.0

Chlorine binding site 3 out of 3 in the Insights Into Hunter Syndrome From the Structure of Iduronate-2- Sulfatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Insights Into Hunter Syndrome From the Structure of Iduronate-2- Sulfatase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1569 b:72.9 occ:1.00 HH21 A:ARG297 2.4 83.4 1.0 H A:THR248 2.7 0.9 1.0 HE2 A:PHE301 2.9 74.1 1.0 HE A:ARG297 3.0 80.2 1.0 HD21 A:LEU58 3.2 0.8 1.0 HD23 A:LEU58 3.2 0.8 1.0 NH2 A:ARG297 3.2 69.5 1.0 O A:THR248 3.3 88.7 1.0 HD22 A:LEU58 3.3 0.8 1.0 HG21 A:ILE247 3.4 86.4 1.0 CD2 A:LEU58 3.4 97.4 1.0 O A:HOH2147 3.4 74.5 1.0 N A:THR248 3.5 86.6 1.0 OG1 A:THR248 3.5 83.6 1.0 HA A:ILE247 3.6 98.7 1.0 NE A:ARG297 3.7 66.9 1.0 HH22 A:ARG297 3.8 83.4 1.0 CE2 A:PHE301 3.8 61.7 1.0 HD11 A:ILE247 3.9 88.1 1.0 HZ A:PHE301 3.9 73.8 1.0 CZ A:ARG297 3.9 67.3 1.0 HD13 A:ILE247 4.0 88.1 1.0 HG1 A:THR248 4.0 0.3 1.0 C A:THR248 4.1 87.3 1.0 CA A:THR248 4.2 89.1 1.0 CG2 A:ILE247 4.2 72.0 1.0 CZ A:PHE301 4.3 61.5 1.0 CA A:ILE247 4.3 82.2 1.0 C A:ILE247 4.4 86.5 1.0 HG23 A:ILE247 4.4 86.4 1.0 CD1 A:ILE247 4.4 73.4 1.0 CB A:THR248 4.4 85.6 1.0 HB3 A:ARG297 4.6 75.4 1.0 CB A:ILE247 4.8 76.3 1.0 HG21 A:THR248 4.8 0.8 1.0 CD2 A:PHE301 4.9 60.3 1.0 CG A:LEU58 4.9 94.8 1.0 O A:HOH2146 4.9 62.7 1.0 HD2 A:PHE301 5.0 72.3 1.0 HG22 A:ILE247 5.0 86.4 1.0 O A:LEU249 5.0 75.9 1.0

M.Demydchuk, C.H.Hill, A.Zhou, G.Bunkoczi, P.E.Stein, D.Marchesan, J.E.Deane, R.J.Read. Insights Into Hunter Syndrome From the Structure of Iduronate-2-Sulfatase. Nat Commun V. 8 15786 2017.
ISSN: ESSN 2041-1723
PubMed: 28593992
DOI: 10.1038/NCOMMS15786