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Chlorine in PDB 4ma9: Wild Type Salmonella Alkyl Hydroperoxide Reductase C in Its Substrate- Ready Conformation

Enzymatic activity of Wild Type Salmonella Alkyl Hydroperoxide Reductase C in Its Substrate- Ready Conformation

All present enzymatic activity of Wild Type Salmonella Alkyl Hydroperoxide Reductase C in Its Substrate- Ready Conformation:
1.11.1.15;

Protein crystallography data

The structure of Wild Type Salmonella Alkyl Hydroperoxide Reductase C in Its Substrate- Ready Conformation, PDB code: 4ma9 was solved by A.Perkins, P.A.Karplus, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.76 / 1.82
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 126.840, 171.150, 135.320, 90.00, 90.00, 90.00
R / Rfree (%) 20.4 / 24

Other elements in 4ma9:

The structure of Wild Type Salmonella Alkyl Hydroperoxide Reductase C in Its Substrate- Ready Conformation also contains other interesting chemical elements:

Potassium (K) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Wild Type Salmonella Alkyl Hydroperoxide Reductase C in Its Substrate- Ready Conformation (pdb code 4ma9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Wild Type Salmonella Alkyl Hydroperoxide Reductase C in Its Substrate- Ready Conformation, PDB code: 4ma9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 4ma9

Go back to Chlorine Binding Sites List in 4ma9
Chlorine binding site 1 out of 5 in the Wild Type Salmonella Alkyl Hydroperoxide Reductase C in Its Substrate- Ready Conformation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Wild Type Salmonella Alkyl Hydroperoxide Reductase C in Its Substrate- Ready Conformation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:37.4
occ:1.00
H A:LEU2 2.3 26.7 1.0
HB2 A:SER1 2.8 29.3 1.0
O A:HOH1089 2.9 37.4 1.0
O A:HOH1011 2.9 30.1 1.0
O A:HOH1006 2.9 28.2 1.0
HD13 A:ILE133 3.0 22.2 1.0
HA A:SER1 3.0 26.6 1.0
HE2 A:PHE122 3.2 24.3 1.0
N A:LEU2 3.3 27.0 1.0
HG21 A:ILE133 3.3 26.6 1.0
HG A:LEU2 3.3 29.9 1.0
HD12 A:LEU2 3.3 30.7 1.0
HB2 A:LEU2 3.3 26.6 1.0
HD11 A:ILE133 3.6 23.4 1.0
CA A:SER1 3.7 26.1 1.0
CB A:SER1 3.7 30.8 1.0
H1 B:SER1 3.7 82.3 1.0
CD1 A:ILE133 3.8 24.5 1.0
HB3 B:SER1 3.8 29.6 1.0
C A:SER1 3.9 30.4 1.0
HA B:SER1 4.0 26.9 1.0
CB A:LEU2 4.0 26.5 1.0
CG A:LEU2 4.0 30.6 1.0
HZ A:PHE122 4.0 25.9 1.0
CD1 A:LEU2 4.2 31.6 1.0
CE2 A:PHE122 4.2 27.4 1.0
CA A:LEU2 4.2 26.5 1.0
HB2 A:ASP108 4.2 29.1 0.4
HB3 A:SER1 4.3 30.6 1.0
CG2 A:ILE133 4.4 26.7 1.0
HB3 A:ASP108 4.4 30.2 0.6
HD12 A:ILE133 4.5 24.6 1.0
CB B:SER1 4.5 28.6 1.0
O B:HOH1096 4.5 39.5 1.0
HB2 B:SER1 4.5 27.6 1.0
CZ A:PHE122 4.6 25.1 1.0
CA B:SER1 4.6 27.5 1.0
HG22 A:ILE133 4.7 26.1 1.0
OG A:SER1 4.7 29.5 1.0
HD13 A:LEU2 4.7 31.6 1.0
HG12 A:ILE133 4.7 26.0 1.0
CL B:CL201 4.7 41.8 1.0
CG1 A:ILE133 4.8 24.7 1.0
N B:SER1 4.8 26.6 1.0
O A:PHE107 4.8 28.0 1.0
HD11 A:LEU2 5.0 31.5 1.0
H A:ILE3 5.0 20.0 1.0
HB3 A:LEU2 5.0 27.6 1.0

Chlorine binding site 2 out of 5 in 4ma9

Go back to Chlorine Binding Sites List in 4ma9
Chlorine binding site 2 out of 5 in the Wild Type Salmonella Alkyl Hydroperoxide Reductase C in Its Substrate- Ready Conformation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Wild Type Salmonella Alkyl Hydroperoxide Reductase C in Its Substrate- Ready Conformation within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:41.8
occ:1.00
H B:LEU2 2.2 27.2 1.0
HB2 B:SER1 2.7 27.6 1.0
O B:HOH1073 2.9 36.5 1.0
HA B:SER1 2.9 26.9 1.0
O A:HOH1011 2.9 30.1 1.0
HD13 B:ILE133 2.9 32.1 1.0
HE2 B:PHE122 3.0 26.5 1.0
O B:HOH1096 3.0 39.5 1.0
N B:LEU2 3.1 27.6 1.0
HG B:LEU2 3.2 27.9 1.0
HB2 B:LEU2 3.3 26.0 1.0
HG21 B:ILE133 3.4 31.7 1.0
CB B:SER1 3.6 28.6 1.0
CA B:SER1 3.6 27.5 1.0
HD12 B:LEU2 3.6 30.6 1.0
H1 A:SER1 3.8 16.6 1.0
C B:SER1 3.8 29.2 1.0
CD1 B:ILE133 3.9 32.6 1.0
CG B:LEU2 3.9 29.6 1.0
HD12 B:ILE133 3.9 30.6 1.0
CB B:LEU2 3.9 25.4 1.0
HZ B:PHE122 3.9 22.4 1.0
CE2 B:PHE122 4.0 26.8 1.0
HB3 A:SER1 4.0 30.6 1.0
HA A:SER1 4.0 26.6 1.0
HB3 B:SER1 4.1 29.6 1.0
CA B:LEU2 4.1 26.1 1.0
CD1 B:LEU2 4.3 30.9 1.0
HB2 B:ASP108 4.4 29.9 0.4
HD11 B:ILE133 4.4 33.1 1.0
CZ B:PHE122 4.4 25.4 1.0
HB2 A:SER1 4.4 29.3 1.0
CG2 B:ILE133 4.4 30.3 1.0
CB A:SER1 4.6 30.8 1.0
HB3 B:ASP108 4.6 25.8 0.6
CA A:SER1 4.7 26.1 1.0
OG B:SER1 4.7 29.8 1.0
O A:HOH1006 4.7 28.2 1.0
HD11 B:LEU2 4.7 31.1 1.0
CL A:CL201 4.7 37.4 1.0
H B:ILE3 4.8 26.4 1.0
O B:PHE107 4.8 30.8 1.0
N A:SER1 4.8 23.9 1.0
HG23 B:ILE133 4.9 30.4 1.0
HA B:LEU2 4.9 27.3 1.0
HB3 B:LEU2 4.9 26.7 1.0
HG22 B:ILE133 4.9 30.4 1.0
N B:SER1 4.9 26.6 1.0
CG1 B:ILE133 5.0 30.1 1.0

Chlorine binding site 3 out of 5 in 4ma9

Go back to Chlorine Binding Sites List in 4ma9
Chlorine binding site 3 out of 5 in the Wild Type Salmonella Alkyl Hydroperoxide Reductase C in Its Substrate- Ready Conformation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Wild Type Salmonella Alkyl Hydroperoxide Reductase C in Its Substrate- Ready Conformation within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:43.8
occ:1.00
H C:LEU2 2.3 33.7 1.0
HB2 C:SER1 2.8 35.7 1.0
HD13 C:ILE133 2.8 34.8 1.0
HA C:SER1 2.9 34.1 1.0
O C:HOH1030 2.9 35.5 1.0
O D:HOH1053 2.9 39.3 1.0
O C:HOH1052 3.0 36.1 1.0
HE2 C:PHE122 3.2 35.5 1.0
HB2 C:LEU2 3.2 29.6 1.0
N C:LEU2 3.2 32.5 1.0
HG C:LEU2 3.3 33.2 1.0
HG21 C:ILE133 3.3 31.4 1.0
HD12 C:LEU2 3.4 35.5 1.0
CA C:SER1 3.6 34.7 1.0
CB C:SER1 3.6 35.4 1.0
CD1 C:ILE133 3.7 35.1 1.0
HD12 C:ILE133 3.7 35.4 1.0
HB3 D:SER1 3.8 36.3 1.0
CB C:LEU2 3.9 31.0 1.0
C C:SER1 3.9 37.5 1.0
HA D:SER1 3.9 35.0 1.0
CG C:LEU2 3.9 33.3 1.0
H1 D:SER1 4.1 10.8 1.0
CD1 C:LEU2 4.2 34.1 1.0
HB3 C:SER1 4.2 37.5 1.0
CA C:LEU2 4.2 32.0 1.0
CE2 C:PHE122 4.2 34.9 1.0
HD11 C:ILE133 4.3 34.8 1.0
CG2 C:ILE133 4.4 31.4 1.0
HZ C:PHE122 4.4 29.6 1.0
HB2 D:SER1 4.4 37.3 1.0
CB D:SER1 4.4 36.8 1.0
CA D:SER1 4.5 34.8 1.0
HB3 C:ASP108 4.5 37.4 1.0
HG22 C:ILE133 4.6 31.7 1.0
O D:HOH1042 4.7 36.6 1.0
OG C:SER1 4.7 43.0 1.0
N D:SER1 4.7 35.6 1.0
O C:PHE107 4.8 35.8 1.0
CZ C:PHE122 4.8 31.5 1.0
HD11 C:LEU2 4.8 33.1 1.0
CG1 C:ILE133 4.8 32.9 1.0
CL D:CL201 4.8 46.4 1.0
H C:ILE3 4.8 33.9 1.0
HG12 C:ILE133 4.9 32.8 1.0
HB3 C:LEU2 4.9 30.3 1.0
N C:SER1 4.9 37.0 1.0
HD13 C:LEU2 4.9 33.5 1.0
HA C:LEU2 5.0 31.5 1.0
HG23 C:ILE133 5.0 30.1 1.0

Chlorine binding site 4 out of 5 in 4ma9

Go back to Chlorine Binding Sites List in 4ma9
Chlorine binding site 4 out of 5 in the Wild Type Salmonella Alkyl Hydroperoxide Reductase C in Its Substrate- Ready Conformation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Wild Type Salmonella Alkyl Hydroperoxide Reductase C in Its Substrate- Ready Conformation within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl201

b:46.4
occ:1.00
H D:LEU2 2.1 32.8 1.0
HB2 D:SER1 2.7 37.3 1.0
HD13 D:ILE133 2.9 34.5 1.0
O D:HOH1053 2.9 39.3 1.0
O D:HOH1054 2.9 36.2 1.0
HA D:SER1 3.0 35.0 1.0
HE2 D:PHE122 3.0 36.8 1.0
HB2 D:LEU2 3.1 30.9 1.0
N D:LEU2 3.1 32.7 1.0
HG D:LEU2 3.1 32.6 1.0
O D:HOH1042 3.1 36.6 1.0
HG21 D:ILE133 3.2 32.1 1.0
HD12 D:LEU2 3.3 33.5 1.0
H1 C:SER1 3.3 21.8 1.0
CB D:SER1 3.6 36.8 1.0
CA D:SER1 3.6 34.8 1.0
HD12 D:ILE133 3.7 33.9 1.0
CB D:LEU2 3.7 31.7 1.0
CD1 D:ILE133 3.7 34.8 1.0
CG D:LEU2 3.8 33.3 1.0
C D:SER1 3.8 37.1 1.0
HA C:SER1 4.0 34.1 1.0
CA D:LEU2 4.0 31.6 1.0
HB3 C:SER1 4.0 37.5 1.0
CE2 D:PHE122 4.0 36.2 1.0
CD1 D:LEU2 4.0 33.4 1.0
HZ D:PHE122 4.1 32.2 1.0
HB3 D:SER1 4.2 36.3 1.0
CG2 D:ILE133 4.2 31.9 1.0
HD11 D:ILE133 4.3 34.4 1.0
HB2 D:ASP108 4.3 37.9 0.6
HG23 D:ILE133 4.5 32.3 1.0
CZ D:PHE122 4.5 33.7 1.0
OG D:SER1 4.6 36.8 1.0
HD11 D:LEU2 4.6 34.0 1.0
HB3 D:ASP108 4.6 32.0 0.4
CA C:SER1 4.7 34.7 1.0
CB C:SER1 4.7 35.4 1.0
HB2 C:SER1 4.7 35.7 1.0
HB3 D:LEU2 4.7 32.4 1.0
N C:SER1 4.7 37.0 1.0
H D:ILE3 4.7 29.4 1.0
O D:PHE107 4.8 32.7 1.0
O C:HOH1052 4.8 36.1 1.0
CL C:CL201 4.8 43.8 1.0
HD13 D:LEU2 4.8 33.5 1.0
HA D:LEU2 4.8 33.5 1.0
CG1 D:ILE133 4.8 33.8 1.0
HG22 D:ILE133 4.8 32.2 1.0
C D:LEU2 5.0 34.2 1.0
N D:SER1 5.0 35.6 1.0
HG12 D:ILE133 5.0 33.8 1.0

Chlorine binding site 5 out of 5 in 4ma9

Go back to Chlorine Binding Sites List in 4ma9
Chlorine binding site 5 out of 5 in the Wild Type Salmonella Alkyl Hydroperoxide Reductase C in Its Substrate- Ready Conformation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Wild Type Salmonella Alkyl Hydroperoxide Reductase C in Its Substrate- Ready Conformation within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl201

b:60.6
occ:1.00
H E:LEU2 2.2 48.9 1.0
HA E:SER1 2.9 45.6 1.0
HD13 E:ILE133 2.9 48.4 1.0
O E:HOH1465 2.9 38.8 0.4
HB2 E:SER1 3.0 50.0 1.0
HE2 E:PHE122 3.1 47.7 1.0
N E:LEU2 3.1 48.1 1.0
HG E:LEU2 3.1 50.4 1.0
HD12 E:LEU2 3.2 51.4 1.0
HB2 E:LEU2 3.2 46.1 1.0
O E:HOH1390 3.2 60.8 1.0
HG21 E:ILE133 3.2 46.7 1.0
HD12 E:ILE133 3.5 48.9 1.0
CA E:SER1 3.6 45.9 1.0
CD1 E:ILE133 3.7 49.0 1.0
CB E:SER1 3.7 49.6 1.0
CG E:LEU2 3.8 50.0 1.0
CB E:LEU2 3.8 46.6 1.0
C E:SER1 3.8 51.7 1.0
CD1 E:LEU2 4.0 51.1 1.0
CE2 E:PHE122 4.1 48.5 1.0
CA E:LEU2 4.1 47.5 1.0
HZ E:PHE122 4.1 45.1 1.0
HD11 E:ILE133 4.2 49.1 1.0
CG2 E:ILE133 4.3 47.1 1.0
HG23 E:ILE133 4.5 47.4 1.0
HB3 E:ASP108 4.5 48.2 1.0
OG E:SER1 4.5 50.6 1.0
HG E:SER1 4.5 51.4 1.0
CZ E:PHE122 4.6 45.6 1.0
HB3 E:SER1 4.6 49.5 1.0
HD11 E:LEU2 4.6 49.9 1.0
HD13 E:LEU2 4.7 51.2 1.0
O E:PHE107 4.7 45.6 1.0
CG1 E:ILE133 4.8 47.5 1.0
HB3 E:LEU2 4.8 48.3 1.0
HA E:LEU2 4.9 46.4 1.0
HG22 E:ILE133 4.9 46.7 1.0
H E:ILE3 4.9 52.0 1.0
N E:SER1 4.9 45.3 1.0

Reference:

A.Perkins, K.J.Nelson, J.R.Williams, D.Parsonage, L.B.Poole, P.A.Karplus. The Sensitive Balance Between the Fully Folded and Locally Unfolded Conformations of A Model Peroxiredoxin. Biochemistry V. 52 8708 2013.
ISSN: ISSN 0006-2960
PubMed: 24175952
DOI: 10.1021/BI4011573
Page generated: Fri Jul 11 18:58:43 2025

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