Chlorine in PDB 2au7: The R43Q Active Site Variant of E.Coli Inorganic Pyrophosphatase

All present enzymatic activity of The R43Q Active Site Variant of E.Coli Inorganic Pyrophosphatase:
3.6.1.1;

The structure of The R43Q Active Site Variant of E.Coli Inorganic Pyrophosphatase, PDB code: 2au7 was solved by V.R.Samygina, 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 / 1.05
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	110.985, 110.985, 73.054, 90.00, 90.00, 120.00
R / Rfree (%)	12.3 / 15.3

The structure of The R43Q Active Site Variant of E.Coli Inorganic Pyrophosphatase also contains other interesting chemical elements:

Manganese	(Mn)	5 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the The R43Q Active Site Variant of E.Coli Inorganic Pyrophosphatase (pdb code 2au7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The R43Q Active Site Variant of E.Coli Inorganic Pyrophosphatase, PDB code: 2au7:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The R43Q Active Site Variant of E.Coli Inorganic Pyrophosphatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The R43Q Active Site Variant of E.Coli Inorganic Pyrophosphatase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl208 b:12.4 occ:1.00 MN A:MN203 2.5 10.5 1.0 OH A:TYR141 3.1 14.5 1.0 NZ A:LYS104 3.2 13.6 1.0 O A:HOH343 3.3 14.8 1.0 OD2 A:ASP102 3.3 11.0 1.0 OD2 A:ASP97 3.4 12.0 1.0 O A:HOH416 3.4 12.3 1.0 O3 A:PO4180 3.6 10.3 1.0 CE A:LYS104 3.7 12.3 1.0 CE1 A:TYR141 3.9 12.1 1.0 CE A:LYS142 3.9 13.2 0.5 CZ A:TYR141 4.0 13.3 1.0 CD1 A:PHE138 4.0 11.0 1.0 CE1 A:PHE138 4.1 11.7 1.0 CE A:MET95 4.1 12.5 0.9 NZ A:LYS142 4.1 11.3 0.5 CG A:ASP97 4.4 11.4 1.0 CG A:ASP102 4.4 10.6 1.0 CE A:LYS142 4.5 13.9 0.5 NZ A:LYS142 4.6 18.2 0.5 OH A:TYR55 4.6 11.0 1.0 P A:PO4180 4.7 10.2 1.0 CB A:ASP97 4.7 11.8 1.0 SD A:MET95 4.8 13.8 0.1 CG2 A:VAL150 4.8 14.6 1.0 O A:HOH364 4.8 11.5 1.0

Chlorine binding site 2 out of 4 in the The R43Q Active Site Variant of E.Coli Inorganic Pyrophosphatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The R43Q Active Site Variant of E.Coli Inorganic Pyrophosphatase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl209 b:29.0 occ:1.00 O A:HOH605 2.6 24.9 0.6 O A:HOH572 3.1 43.4 1.0 O A:HOH543 3.1 33.5 1.0 N A:ALA7 3.2 12.9 1.0 ND1 A:HIS60 3.4 23.8 1.0 CA A:PRO6 3.8 14.0 1.0 CB A:ALA7 3.9 12.7 1.0 CE1 A:PHE169 3.9 15.5 1.0 C A:PRO6 4.0 12.6 1.0 CA A:ALA7 4.1 11.8 1.0 CB A:PRO6 4.2 16.2 1.0 CG A:HIS60 4.2 15.4 1.0 CE1 A:HIS60 4.3 23.0 1.0 O A:HOH448 4.4 21.5 0.4 CB A:HIS60 4.4 13.6 1.0 CZ A:PHE169 4.4 19.4 1.0 O A:HOH423 4.7 18.9 0.5 N A:GLY8 4.9 13.8 1.0 O A:HOH549 5.0 37.8 1.0

Chlorine binding site 3 out of 4 in the The R43Q Active Site Variant of E.Coli Inorganic Pyrophosphatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The R43Q Active Site Variant of E.Coli Inorganic Pyrophosphatase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl210 b:33.1 occ:0.80 O A:HOH584 2.9 51.5 1.0 NE1 A:TRP155 3.3 12.3 1.0 CD1 A:TRP155 3.4 12.5 1.0 CA A:ALA132 3.6 12.0 1.0 O A:HOH358 3.6 32.5 1.0 O A:HOH526 3.7 26.7 1.0 O A:LYS131 3.7 11.1 1.0 N A:ALA132 3.8 11.6 1.0 C A:LYS131 3.8 11.1 1.0 CB A:ALA132 4.2 14.1 1.0 CB A:ALA135 4.2 12.5 1.0 O A:HOH507 4.3 39.5 0.5 O A:HOH321 4.4 17.6 1.0 CB A:LYS131 4.4 12.1 1.0 O A:HOH514 4.6 20.3 0.5 CE2 A:TRP155 4.6 11.3 1.0 O A:HOH515 4.7 31.5 0.5 CG A:TRP155 4.7 11.9 1.0 CA A:LYS131 4.7 11.3 1.0 C A:ALA132 4.8 11.0 1.0 O A:HOH344 4.8 22.2 1.0 O A:HOH398 4.8 21.8 0.5 O A:ALA132 5.0 11.4 1.0

Chlorine binding site 4 out of 4 in the The R43Q Active Site Variant of E.Coli Inorganic Pyrophosphatase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The R43Q Active Site Variant of E.Coli Inorganic Pyrophosphatase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl211 b:18.6 occ:0.55 O A:HOH305 2.1 13.1 0.2 N A:SER111 3.3 13.4 1.0 NE A:ARG88 3.3 16.3 1.0 O A:HOH527 3.4 28.9 1.0 CD2 A:HIS110 3.5 16.6 1.0 O A:HOH372 3.5 22.5 1.0 CD A:ARG88 3.5 15.3 1.0 OG A:SER111 3.6 21.4 0.5 NE2 A:HIS110 3.6 18.2 1.0 CG A:HIS110 3.7 14.0 1.0 CB A:SER111 3.8 17.7 0.5 CA A:HIS110 3.8 11.6 1.0 CB A:SER111 3.9 17.9 0.5 ND1 A:HIS110 3.9 14.9 1.0 CE1 A:HIS110 3.9 17.6 1.0 O A:HOH326 4.0 14.0 0.7 CB A:ARG88 4.0 12.9 1.0 C A:HIS110 4.1 11.8 1.0 CA A:SER111 4.2 14.3 1.0 CB A:HIS110 4.3 12.6 1.0 CG A:ARG88 4.3 13.2 1.0 O A:HOH598 4.5 27.6 0.5 CZ A:ARG88 4.5 14.9 1.0 OD1 A:ASP118 5.0 21.0 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