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Caesium in PDB 1i9d: Arsenate Reductase From E. Coli

Protein crystallography data

The structure of Arsenate Reductase From E. Coli, PDB code: 1i9d was solved by P.Martin, B.F.Edwards, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.65
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 86.726, 86.726, 116.170, 90.00, 90.00, 120.00
R / Rfree (%) 14 / 20.3

Caesium Binding Sites:

The binding sites of Caesium atom in the Arsenate Reductase From E. Coli (pdb code 1i9d). This binding sites where shown within 5.0 Angstroms radius around Caesium atom.
In total 10 binding sites of Caesium where determined in the Arsenate Reductase From E. Coli, PDB code: 1i9d:
Jump to Caesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Caesium binding site 1 out of 10 in 1i9d

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Caesium binding site 1 out of 10 in the Arsenate Reductase From E. Coli


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 1 of Arsenate Reductase From E. Coli within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs602

b:24.8
occ:0.50
 O A:LEU116 3.1 24.6 1.0
O A:LEU113 3.1 23.3 1.0
O A:HOH625 3.1 25.8 1.0
O A:ASP114 3.3 25.0 1.0
C A:ASP114 3.8 24.4 1.0
O A:HOH617 4.2 23.6 1.0
C A:LEU116 4.2 21.5 1.0
C A:LEU113 4.3 20.5 1.0
CA A:ASP114 4.3 23.0 1.0
N A:ILE115 4.5 21.9 1.0
CD1 A:LEU101 4.6 26.7 1.0
N A:LEU116 4.6 23.7 1.0
N A:ASP114 4.8 21.4 1.0
C A:ILE115 4.9 23.0 1.0
CA A:ILE115 5.0 23.9 1.0
CA A:LEU116 5.0 23.0 1.0

Caesium binding site 2 out of 10 in 1i9d

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Caesium binding site 2 out of 10 in the Arsenate Reductase From E. Coli


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 2 of Arsenate Reductase From E. Coli within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs603

b:43.2
occ:0.40
 O A:HOH857 3.0 38.5 0.5
O A:HOH627 3.2 27.2 1.0
O A:HOH695 3.3 29.1 1.0
O A:HOH739 3.7 51.9 1.0
OD2 A:ASP128 3.8 30.7 1.0
O A:HOH616 4.4 24.2 1.0
CG A:ASP128 4.5 27.1 1.0
OE2 A:GLU130 4.7 38.8 0.5
O4 A:SO4402 4.7 49.8 1.0
CB A:ASP128 4.8 24.7 1.0
O1 A:SO4404 4.9 31.7 1.0
O1 A:SO4402 5.0 33.2 1.0

Caesium binding site 3 out of 10 in 1i9d

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Caesium binding site 3 out of 10 in the Arsenate Reductase From E. Coli


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 3 of Arsenate Reductase From E. Coli within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs604

b:41.6
occ:0.24
 O A:HOH905 2.7 40.0 0.5
O A:PRO38 3.2 27.7 1.0
O A:HOH651 3.2 27.0 1.0
OE1 A:GLU43 3.3 38.0 0.5
O A:HOH751 3.4 42.0 1.0
O A:HOH971 3.4 53.6 0.5
N A:SER40 3.7 26.4 1.0
O A:HOH967 3.8 46.7 0.5
C A:PRO39 4.0 26.1 1.0
CA A:PRO39 4.1 26.4 1.0
CD A:GLU43 4.2 33.9 0.5
C A:PRO38 4.2 25.0 1.0
O A:HOH652 4.2 29.9 1.0
OE2 A:GLU43 4.3 37.5 0.5
CA A:SER40 4.5 25.4 1.0
CB A:SER40 4.5 28.2 1.0
N A:PRO39 4.6 28.1 1.0
O A:HOH736 4.8 39.6 1.0
O A:PRO39 4.8 27.6 1.0
O A:ASN37 5.0 28.1 1.0

Caesium binding site 4 out of 10 in 1i9d

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Caesium binding site 4 out of 10 in the Arsenate Reductase From E. Coli


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 4 of Arsenate Reductase From E. Coli within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs605

b:45.0
occ:0.19
 O A:HOH915 2.5 62.6 1.0
O A:HOH879 2.9 58.2 1.0
O A:HOH686 3.1 37.4 1.0
O A:GLY26 3.1 28.0 1.0
OG1 A:THR27 3.4 30.0 1.0
O A:HOH992 3.7 45.4 0.5
C A:GLY26 3.9 25.9 1.0
O A:HOH808 4.2 45.4 1.0
CA A:THR27 4.4 25.0 1.0
OD2 A:ASP118 4.5 31.1 1.0
N A:THR27 4.5 25.8 1.0
CB A:THR27 4.5 27.6 1.0
O A:HOH721 4.7 41.1 1.0
O A:HOH830 4.8 46.7 1.0
CA A:GLY26 4.8 26.4 1.0
O A:HOH987 4.9 38.6 0.5
O A:HOH924 4.9 53.4 0.5

Caesium binding site 5 out of 10 in 1i9d

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Caesium binding site 5 out of 10 in the Arsenate Reductase From E. Coli


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 5 of Arsenate Reductase From E. Coli within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs606

b:49.0
occ:0.21
 CS A:CS608 2.6 53.7 0.2
O A:HOH717 3.1 33.8 1.0
O A:HOH680 3.1 33.8 1.0
O A:HOH973 3.1 47.3 0.5
OE2 A:GLU64 3.3 30.4 1.0
CD A:GLU64 4.0 28.9 1.0
OE1 A:GLU64 4.2 30.4 1.0
O A:HOH734 4.4 39.1 1.0
O A:HOH771 4.4 41.4 1.0
O A:HOH963 4.6 57.2 0.5

Caesium binding site 6 out of 10 in 1i9d

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Caesium binding site 6 out of 10 in the Arsenate Reductase From E. Coli


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 6 of Arsenate Reductase From E. Coli within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs607

b:51.1
occ:0.19
 O A:HOH782 2.3 47.5 1.0
O A:HOH731 2.6 39.0 1.0
O A:HOH811 2.6 61.8 1.0
O A:HOH658 3.1 30.6 1.0
O A:GLU135 3.2 38.3 1.0
O A:GLN120 3.3 24.6 1.0
O A:HOH807 3.6 43.2 0.5
O A:LYS121 3.8 32.0 1.0
C A:LYS121 3.8 24.6 1.0
N A:GLY122 3.9 26.2 1.0
CA A:GLY122 4.0 26.9 1.0
C A:GLU135 4.3 32.3 1.0
N A:GLY137 4.3 30.7 1.0
C A:ALA136 4.3 36.0 1.0
C A:GLN120 4.4 24.7 1.0
CA A:GLY137 4.4 29.2 1.0
O A:ALA136 4.5 37.6 1.0
CA A:LYS121 4.5 23.9 1.0
C A:GLY122 4.7 22.8 1.0
CA A:ALA136 4.8 32.9 1.0
N A:LYS121 4.9 23.6 1.0
OE1 A:GLU135 5.0 51.5 1.0

Caesium binding site 7 out of 10 in 1i9d

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Caesium binding site 7 out of 10 in the Arsenate Reductase From E. Coli


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 7 of Arsenate Reductase From E. Coli within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs608

b:53.7
occ:0.17
 CS A:CS606 2.6 49.0 0.2
O A:HOH973 2.6 47.3 0.5
O A:HOH733 2.8 44.3 1.0
O A:HOH771 2.9 41.4 1.0
OE2 A:GLU64 3.1 30.4 1.0
O A:HOH734 3.5 39.1 1.0
O A:HOH680 3.7 33.8 1.0
O A:HOH963 3.7 57.2 0.5
CD A:GLU64 3.8 28.9 1.0
CB A:GLU64 4.2 25.0 1.0
O A:HOH674 4.3 44.4 1.0
CG A:GLU64 4.4 25.8 1.0
O A:HOH765 4.5 49.4 1.0
O A:HOH802 4.5 44.7 0.5
OE1 A:GLU64 4.6 30.4 1.0
O A:HOH653 4.8 32.7 1.0
O A:HOH717 4.9 33.8 1.0

Caesium binding site 8 out of 10 in 1i9d

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Caesium binding site 8 out of 10 in the Arsenate Reductase From E. Coli


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 8 of Arsenate Reductase From E. Coli within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs609

b:39.5
occ:0.16
 O A:HOH677 2.7 28.7 1.0
OE1 A:GLU73 3.4 72.7 1.0
CA A:GLY70 3.8 24.9 1.0
CD A:GLU73 4.0 57.0 1.0
CG A:GLU73 4.4 39.5 1.0
C A:GLY70 4.8 22.7 1.0
O A:GLY70 4.8 25.2 1.0
N A:GLY70 4.8 24.1 1.0
OE2 A:GLU73 4.8 76.4 1.0

Caesium binding site 9 out of 10 in 1i9d

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Caesium binding site 9 out of 10 in the Arsenate Reductase From E. Coli


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 9 of Arsenate Reductase From E. Coli within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs610

b:0.2
occ:0.15
 O A:HOH789 3.3 53.5 1.0
O A:ASN62 3.4 32.9 1.0
CB A:ASN62 4.0 45.2 1.0
O A:HOH816 4.3 52.3 1.0
C A:ASN62 4.4 29.4 1.0
CA A:ASN62 4.8 31.9 1.0
CG A:ASN62 4.9 48.3 1.0

Caesium binding site 10 out of 10 in 1i9d

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Caesium binding site 10 out of 10 in the Arsenate Reductase From E. Coli


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 10 of Arsenate Reductase From E. Coli within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs611

b:61.1
occ:0.20
 OG1 A:THR30 2.7 30.3 1.0
O A:HOH643 2.7 29.7 1.0
O A:HOH875 3.0 44.1 0.5
O A:ILE4 3.2 25.1 1.0
O A:HOH979 3.5 51.7 0.5
N A:ILE4 3.6 25.3 1.0
ND2 A:ASN3 3.7 58.5 1.0
N A:THR30 3.7 24.0 1.0
CB A:THR30 3.8 30.6 1.0
CA A:ASN3 4.1 32.7 1.0
C A:ILE4 4.1 23.8 1.0
C A:ASN3 4.3 27.5 1.0
CA A:THR30 4.3 26.1 1.0
O A:HOH882 4.5 48.9 0.5
CA A:ILE4 4.5 23.3 1.0
C A:PRO29 4.6 25.4 1.0
O A:HOH855 4.7 36.9 0.5
CG A:ASN3 4.7 55.8 1.0
CA A:PRO29 4.8 23.5 1.0
O A:GLU28 4.8 28.1 1.0
O A:HOH861 4.9 51.8 0.5
CB A:ASN3 4.9 40.4 1.0
OG1 A:THR5 5.0 27.6 1.0

Reference:

P.Martin, S.Demel, J.Shi, T.Gladysheva, D.L.Gatti, B.P.Rosen, B.F.Edwards. Insights Into the Structure, Solvation, and Mechanism of Arsc Arsenate Reductase, A Novel Arsenic Detoxification Enzyme. Structure V. 9 1071 2001.
ISSN: ISSN 0969-2126
PubMed: 11709171
DOI: 10.1016/S0969-2126(01)00672-4
Page generated: Sun Dec 13 10:55:27 2020

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