Chlorine in PDB 2au8: Catalytic Intermediate Structure of Inorganic Pyrophosphatase

All present enzymatic activity of Catalytic Intermediate Structure of Inorganic Pyrophosphatase:
3.6.1.1;

The structure of Catalytic Intermediate Structure of Inorganic Pyrophosphatase, PDB code: 2au8 was solved by V.R.Samygina, A.N.Popov, S.M.Avaeva, H.D.Bartunik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.65
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	110.661, 110.661, 73.970, 90.00, 90.00, 120.00
R / Rfree (%)	16.5 / 20.8

The structure of Catalytic Intermediate Structure of Inorganic Pyrophosphatase also contains other interesting chemical elements:

Manganese	(Mn)	4 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Catalytic Intermediate Structure of Inorganic Pyrophosphatase (pdb code 2au8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Catalytic Intermediate Structure of Inorganic Pyrophosphatase, PDB code: 2au8:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Catalytic Intermediate Structure of Inorganic Pyrophosphatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Catalytic Intermediate Structure of Inorganic Pyrophosphatase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl207 b:39.8 occ:0.71 N A:ALA7 3.0 31.3 1.0 ND1 A:HIS60 3.3 40.9 1.0 CA A:PRO6 3.7 33.5 1.0 CB A:ALA7 3.8 29.0 1.0 C A:PRO6 3.9 30.9 1.0 CE1 A:PHE169 3.9 35.1 1.0 CB A:PRO6 4.0 35.8 1.0 CA A:ALA7 4.0 29.2 1.0 CE1 A:HIS60 4.1 37.8 1.0 CG A:HIS60 4.2 35.7 1.0 CB A:HIS60 4.4 30.9 1.0 CZ A:PHE169 4.4 41.4 1.0 O A:HOH401 4.6 31.9 0.5 N A:GLY8 4.6 30.2 1.0 C A:ALA7 4.9 29.0 1.0

Chlorine binding site 2 out of 3 in the Catalytic Intermediate Structure of Inorganic Pyrophosphatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Catalytic Intermediate Structure of Inorganic Pyrophosphatase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl208 b:44.0 occ:0.80 MN A:MN203 2.5 26.2 0.8 OH A:TYR141 3.0 44.9 1.0 NZ A:LYS104 3.0 31.7 1.0 OD2 A:ASP102 3.2 38.5 1.0 OD2 A:ASP97 3.3 36.7 1.0 O A:HOH344 3.4 33.5 1.0 CE A:LYS104 3.5 28.9 1.0 O A:HOH416 3.5 29.9 0.8 O3 A:PO4180 3.6 23.9 0.8 CZ A:TYR141 3.9 36.5 1.0 CE1 A:TYR141 4.0 33.4 1.0 CE A:MET95 4.0 44.4 1.0 CD1 A:PHE138 4.2 24.0 1.0 CE1 A:PHE138 4.2 25.6 1.0 CE A:LYS142 4.2 32.0 1.0 CG A:ASP97 4.3 41.0 1.0 CG A:ASP102 4.3 35.5 1.0 NZ A:LYS142 4.5 39.2 1.0 CB A:ASP97 4.6 36.9 1.0 OH A:TYR55 4.6 26.6 1.0 P A:PO4180 4.8 26.5 0.8 CG2 A:VAL150 4.9 33.0 1.0 O A:HOH364 4.9 29.8 1.0 SD A:MET95 5.0 33.6 1.0

Chlorine binding site 3 out of 3 in the Catalytic Intermediate Structure of Inorganic Pyrophosphatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Catalytic Intermediate Structure of Inorganic Pyrophosphatase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl209 b:48.6 occ:0.70 NE1 A:TRP155 3.3 29.4 1.0 O A:HOH421 3.3 35.0 0.5 CD1 A:TRP155 3.4 31.2 1.0 O A:LYS131 3.7 28.2 1.0 CA A:ALA132 3.8 29.1 1.0 C A:LYS131 4.0 26.2 1.0 N A:ALA132 4.0 26.5 1.0 CB A:ALA135 4.1 33.9 1.0 OE2 A:GLU128 4.2 40.3 0.5 O A:HOH323 4.4 33.2 1.0 CB A:LYS131 4.4 27.9 1.0 CE2 A:TRP155 4.6 27.8 1.0 CB A:ALA132 4.6 29.2 1.0 O A:HOH384 4.6 39.8 0.5 CG A:TRP155 4.8 32.5 1.0 CA A:LYS131 4.9 25.0 1.0 O A:HOH345 4.9 33.6 1.0 C A:ALA132 4.9 29.2 1.0

V.R.Samygina, V.M.Moiseev, E.V.Rodina, N.N.Vorobyeva, A.N.Popov, S.A.Kurilova, T.I.Nazarova, S.M.Avaeva, H.D.Bartunik. Reversible Inhibition of Escherichia Coli Inorganic Pyrophosphatase By Fluoride: Trapped Catalytic Intermediates in Cryo-Crystallographic Studies J.Mol.Biol. V. 366 1305 2007.
ISSN: ISSN 0022-2836
PubMed: 17196979
DOI: 10.1016/J.JMB.2006.11.082