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Chlorine in PDB 2au9: Inorganic Pyrophosphatase Complexed with Substrate

Enzymatic activity of Inorganic Pyrophosphatase Complexed with Substrate

All present enzymatic activity of Inorganic Pyrophosphatase Complexed with Substrate:
3.6.1.1;

Protein crystallography data

The structure of Inorganic Pyrophosphatase Complexed with Substrate, PDB code: 2au9 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 / 1.30
Space group H 3 2
Cell size a, b, c (Å), α, β, γ (°) 110.247, 110.247, 74.612, 90.00, 90.00, 120.00
R / Rfree (%) 14.9 / 18.2

Other elements in 2au9:

The structure of Inorganic Pyrophosphatase Complexed with Substrate also contains other interesting chemical elements:

Fluorine (F) 1 atom
Manganese (Mn) 5 atoms
Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Inorganic Pyrophosphatase Complexed with Substrate (pdb code 2au9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Inorganic Pyrophosphatase Complexed with Substrate, PDB code: 2au9:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 2au9

Go back to Chlorine Binding Sites List in 2au9
Chlorine binding site 1 out of 3 in the Inorganic Pyrophosphatase Complexed with Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Inorganic Pyrophosphatase Complexed with Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:31.6
occ:0.70
MN A:MN203 2.3 22.5 1.0
OH A:TYR141 2.5 24.1 1.0
O1 A:POP180 3.0 22.6 1.0
OD2 A:ASP97 3.1 28.2 1.0
OD2 A:ASP102 3.1 23.7 1.0
NZ A:LYS104 3.3 25.0 1.0
O A:HOH350 3.4 23.7 1.0
CE A:LYS104 3.4 24.3 1.0
O4 A:POP180 3.4 22.4 1.0
O A:POP180 3.5 23.0 1.0
P1 A:POP180 3.5 23.3 1.0
O2 A:POP180 3.6 23.8 1.0
CE A:MET95 3.8 28.8 0.2
CZ A:TYR141 3.8 24.2 1.0
CE A:MET95 3.9 33.2 0.8
NZ A:LYS142 4.1 25.3 1.0
P2 A:POP180 4.1 21.7 1.0
CG A:ASP97 4.2 26.8 1.0
CG A:ASP102 4.2 22.8 1.0
CE1 A:PHE138 4.3 19.8 1.0
OH A:TYR55 4.3 21.6 1.0
CD1 A:PHE138 4.4 21.2 1.0
CE1 A:TYR141 4.5 23.0 1.0
O A:HOH364 4.5 26.6 1.0
CE A:LYS142 4.7 24.9 1.0
SD A:MET95 4.7 27.2 0.8
CE2 A:TYR141 4.8 21.3 1.0
O5 A:POP180 4.8 21.4 1.0
CB A:ASP97 4.8 26.1 1.0
CD A:LYS104 4.9 22.4 1.0
OD2 A:ASP70 4.9 20.9 1.0
OD1 A:ASP102 4.9 25.0 1.0

Chlorine binding site 2 out of 3 in 2au9

Go back to Chlorine Binding Sites List in 2au9
Chlorine binding site 2 out of 3 in the Inorganic Pyrophosphatase Complexed with Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Inorganic Pyrophosphatase Complexed with Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:44.7
occ:0.71
N A:ALA7 3.2 25.2 1.0
O A:HOH532 3.2 36.2 0.5
O A:HOH473 3.2 51.0 0.4
ND1 A:HIS60 3.6 37.8 1.0
CA A:PRO6 3.7 28.4 1.0
CB A:ALA7 3.8 25.3 1.0
CE1 A:PHE169 3.9 33.3 1.0
C A:PRO6 4.0 25.1 1.0
CB A:PRO6 4.0 31.6 1.0
CA A:ALA7 4.1 26.5 1.0
CG A:HIS60 4.2 30.9 1.0
CB A:HIS60 4.3 28.4 1.0
O A:HOH531 4.3 40.2 0.5
CE1 A:HIS60 4.4 41.3 1.0
CZ A:PHE169 4.5 44.8 1.0
O A:HOH441 4.6 34.3 0.5
N A:GLY8 4.8 27.8 1.0

Chlorine binding site 3 out of 3 in 2au9

Go back to Chlorine Binding Sites List in 2au9
Chlorine binding site 3 out of 3 in the Inorganic Pyrophosphatase Complexed with Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Inorganic Pyrophosphatase Complexed with Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:39.7
occ:0.70
O A:HOH489 2.9 38.0 0.5
NE1 A:TRP155 3.1 26.8 1.0
O A:HOH516 3.2 35.6 0.5
CD1 A:TRP155 3.4 29.4 1.0
O A:HOH369 3.6 44.0 1.0
O A:LYS131 3.7 22.9 1.0
CA A:ALA132 3.8 21.7 1.0
C A:LYS131 3.8 23.2 1.0
N A:ALA132 3.9 23.9 1.0
CB A:ALA135 4.0 24.2 1.0
O A:HOH538 4.2 46.0 0.5
O A:HOH551 4.3 47.6 0.5
CB A:LYS131 4.3 25.6 1.0
CE2 A:TRP155 4.4 23.8 1.0
O A:HOH323 4.5 31.4 1.0
CB A:ALA132 4.5 24.5 1.0
CG A:TRP155 4.7 26.1 1.0
CA A:LYS131 4.7 22.4 1.0
O A:HOH546 4.8 36.8 0.5
O A:HOH550 4.8 41.8 0.5
C A:ALA132 4.9 21.1 1.0
O A:HOH351 4.9 37.7 1.0
O A:HOH416 4.9 39.1 0.5

Reference:

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
Page generated: Sat Dec 12 08:59:16 2020

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