Chlorine in PDB 1i40: Structure of Inorganic Pyrophosphatase

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

The structure of Structure of Inorganic Pyrophosphatase, PDB code: 1i40 was solved by V.R.Samygina, A.N.Popov, V.S.Lamzin, S.M.Avaeva, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	12.00 / 1.10
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	109.520, 109.520, 75.080, 90.00, 90.00, 120.00
R / Rfree (%)	11.7 / 15.3

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

Calcium	(Ca)	5 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Structure of Inorganic Pyrophosphatase (pdb code 1i40). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of Inorganic Pyrophosphatase, PDB code: 1i40:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the 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 Structure of Inorganic Pyrophosphatase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:17.2 occ:0.80 O A:HOH419 3.1 43.8 1.0 O A:HOH567 3.1 24.7 0.3 O A:HOH353 3.2 22.1 1.0 N A:SER111 3.3 14.7 1.0 NE A:ARG88 3.3 16.2 1.0 OG A:SER111 3.4 22.8 0.6 CD2 A:HIS110 3.6 16.3 1.0 CD A:ARG88 3.6 15.4 1.0 NE2 A:HIS110 3.7 18.1 1.0 CB A:SER111 3.7 18.6 0.5 CG A:HIS110 3.8 14.6 1.0 CB A:SER111 3.8 19.8 0.6 O A:HOH337 3.9 19.0 1.0 CA A:HIS110 3.9 12.9 1.0 CE1 A:HIS110 4.0 18.7 1.0 ND1 A:HIS110 4.1 17.9 1.0 CB A:ARG88 4.1 13.7 1.0 C A:HIS110 4.1 12.9 1.0 CA A:SER111 4.2 15.6 1.0 O A:HOH581 4.2 26.2 0.3 CB A:HIS110 4.4 13.9 1.0 CG A:ARG88 4.4 13.7 1.0 CZ A:ARG88 4.5 15.0 1.0 O A:HOH451 4.6 33.6 0.5 NH2 A:ARG88 4.8 16.2 1.0

Chlorine binding site 2 out of 3 in the 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 Structure of Inorganic Pyrophosphatase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:24.9 occ:0.80 O A:HOH457 3.0 24.7 0.5 N A:ALA7 3.3 14.9 1.0 O A:HOH551 3.3 41.0 0.5 ND1 A:HIS60 3.6 28.5 1.0 CA A:PRO6 3.8 17.8 1.0 O A:HOH492 3.9 49.5 0.8 CE1 A:PHE169 3.9 19.8 1.0 CB A:HIS60 3.9 16.5 1.0 CB A:ALA7 4.0 14.9 1.0 C A:PRO6 4.0 14.8 1.0 CG A:HIS60 4.0 17.1 1.0 CB A:PRO6 4.2 21.9 1.0 CA A:ALA7 4.3 14.1 1.0 CZ A:PHE169 4.5 25.5 1.0 CE1 A:HIS60 4.6 29.6 1.0 CD1 A:PHE169 5.0 16.5 1.0

Chlorine binding site 3 out of 3 in the 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 Structure of Inorganic Pyrophosphatase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl309 b:15.6 occ:0.70 O A:HOH344 2.7 42.0 0.6 O A:HOH313 3.1 16.4 1.0 N A:THR75 3.2 11.3 1.0 O A:HOH453 3.3 45.8 1.0 CB A:ALA23 3.5 14.8 1.0 CA A:PRO74 3.5 10.6 1.0 O A:THR75 3.6 14.6 1.0 CA A:CYS53 3.7 11.6 1.0 O A:HOH435 3.7 51.7 1.0 C A:PRO74 3.9 10.5 1.0 ND2 A:ASN54 3.9 11.7 1.0 O A:VAL73 4.0 11.1 1.0 N A:ASN54 4.1 10.3 1.0 CB A:CYS53 4.1 15.6 1.0 OG1 A:THR75 4.1 12.6 1.0 O A:PRO52 4.1 19.2 1.0 CA A:THR75 4.3 12.2 1.0 CB A:PRO74 4.3 12.6 1.0 C A:CYS53 4.4 10.7 1.0 C A:THR75 4.4 13.0 1.0 N A:PRO74 4.6 10.3 1.0 O A:HOH366 4.7 35.3 1.0 SG A:CYS53 4.7 18.7 1.0 N A:CYS53 4.7 12.5 1.0 C A:VAL73 4.8 10.1 1.0 CG A:ASN54 4.8 10.4 1.0 CB A:THR75 4.8 11.7 1.0 O A:HOH476 4.9 25.5 0.5 C A:PRO52 4.9 14.3 1.0 CA A:ALA23 4.9 12.7 1.0

V.R.Samygina, A.N.Popov, E.V.Rodina, N.N.Vorobyeva, V.S.Lamzin, K.M.Polyakov, S.A.Kurilova, T.I.Nazarova, S.M.Avaeva. The Structures of Escherichia Coli Inorganic Pyrophosphatase Complexed with Ca(2+) or Capp(I) at Atomic Resolution and Their Mechanistic Implications. J.Mol.Biol. V. 314 633 2001.
ISSN: ISSN 0022-2836
PubMed: 11846572
DOI: 10.1006/JMBI.2001.5149