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Thallium in PDB 8ctw: Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex

Protein crystallography data

The structure of Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex, PDB code: 8ctw was solved by B.Lee, K.I.White, M.A.Socolich, M.A.Klureza, R.Henning, V.Srajer, R.Ranganathan, D.Hekstra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.01 / 2.00
Space group I 4
Cell size a, b, c (Å), α, β, γ (°) 67.9, 67.9, 89.384, 90, 90, 90
R / Rfree (%) 18 / 19.8

Other elements in 8ctw:

The structure of Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex also contains other interesting chemical elements:

Sodium (Na) 1 atom

Thallium Binding Sites:

The binding sites of Thallium atom in the Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex (pdb code 8ctw). This binding sites where shown within 5.0 Angstroms radius around Thallium atom.
In total 8 binding sites of Thallium where determined in the Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex, PDB code: 8ctw:
Jump to Thallium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Thallium binding site 1 out of 8 in 8ctw

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Thallium binding site 1 out of 8 in the Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex


Mono view


Stereo pair view

A full contact list of Thallium with other atoms in the Tl binding site number 1 of Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Tl208

b:14.3
occ:0.17
 O A:TYR66 2.7 12.6 1.0
O A:HOH321 3.1 38.6 0.2
O A:GLY65 3.4 12.3 1.0
C A:TYR66 3.5 16.1 1.0
TL A:TL209 3.6 11.1 0.1
HA A:TYR66 3.7 18.4 1.0
HA3 A:GLY67 3.9 19.0 1.0
CA A:TYR66 4.1 13.5 1.0
N A:GLY67 4.3 12.4 1.0
C A:GLY65 4.4 12.1 1.0
CA A:GLY67 4.6 14.0 1.0
N A:TYR66 4.8 11.8 1.0
H A:GLY67 4.9 14.3 1.0

Thallium binding site 2 out of 8 in 8ctw

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Thallium binding site 2 out of 8 in the Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex


Mono view


Stereo pair view

A full contact list of Thallium with other atoms in the Tl binding site number 2 of Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Tl209

b:11.1
occ:0.09
 O A:GLY65 2.7 12.3 1.0
O A:VAL64 3.0 12.1 1.0
TL A:TL210 3.3 13.6 0.1
C A:GLY65 3.5 12.1 1.0
TL A:TL208 3.6 14.3 0.2
HA3 A:GLY65 3.6 14.4 1.0
CA A:GLY65 4.0 12.2 1.0
C A:VAL64 4.1 12.7 1.0
HA A:TYR66 4.2 18.4 1.0
N A:TYR66 4.4 11.8 1.0
N A:GLY65 4.5 12.1 1.0
CA A:TYR66 4.7 13.5 1.0
HA2 A:GLY65 4.9 14.4 1.0

Thallium binding site 3 out of 8 in 8ctw

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Thallium binding site 3 out of 8 in the Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex


Mono view


Stereo pair view

A full contact list of Thallium with other atoms in the Tl binding site number 3 of Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Tl210

b:13.6
occ:0.07
 O A:THR63 2.7 16.3 1.0
O A:VAL64 2.9 12.1 1.0
TL A:TL209 3.3 11.1 0.1
C A:VAL64 3.6 12.7 1.0
TL A:TL211 3.6 13.2 0.1
HA A:VAL64 3.6 19.2 1.0
C A:THR63 3.9 15.9 1.0
CA A:VAL64 4.1 15.6 1.0
HA3 A:GLY65 4.3 14.4 1.0
N A:VAL64 4.5 15.3 1.0
HB A:THR63 4.5 13.4 1.0
N A:GLY65 4.5 12.1 1.0
CA A:GLY65 4.8 12.2 1.0

Thallium binding site 4 out of 8 in 8ctw

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Thallium binding site 4 out of 8 in the Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex


Mono view


Stereo pair view

A full contact list of Thallium with other atoms in the Tl binding site number 4 of Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Tl211

b:13.2
occ:0.10
 OG1 A:THR63 2.9 18.6 1.0
HB A:THR63 3.0 13.4 1.0
O A:THR63 3.1 16.3 1.0
CB A:THR63 3.4 16.4 1.0
TL A:TL210 3.6 13.6 0.1
C A:THR63 3.9 15.9 1.0
CA A:THR63 4.3 14.7 1.0
HG23 A:THR63 4.5 15.4 1.0
CG2 A:THR63 4.6 17.7 1.0
HA A:VAL64 4.7 19.2 1.0
HA A:THR63 4.9 10.7 1.0
N A:VAL64 4.9 15.3 1.0
O A:THR62 5.0 19.1 1.0

Thallium binding site 5 out of 8 in 8ctw

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Thallium binding site 5 out of 8 in the Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex


Mono view


Stereo pair view

A full contact list of Thallium with other atoms in the Tl binding site number 5 of Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Tl210

b:30.1
occ:0.17
 O B:TYR66 2.6 36.6 1.0
O B:GLY65 3.2 29.7 1.0
O B:HOH316 3.2 38.1 0.2
C B:TYR66 3.4 32.8 1.0
TL B:TL211 3.5 21.7 0.1
HA3 B:GLY67 3.8 51.1 1.0
HA B:TYR66 3.8 37.5 1.0
CA B:TYR66 4.2 31.8 1.0
N B:GLY67 4.2 33.7 1.0
C B:GLY65 4.3 29.1 1.0
CA B:GLY67 4.5 39.2 1.0
N B:TYR66 4.8 29.1 1.0
O B:HOH315 4.9 38.1 1.0
H B:GLY67 4.9 36.5 1.0

Thallium binding site 6 out of 8 in 8ctw

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Thallium binding site 6 out of 8 in the Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex


Mono view


Stereo pair view

A full contact list of Thallium with other atoms in the Tl binding site number 6 of Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Tl211

b:21.7
occ:0.09
 O B:GLY65 2.6 29.7 1.0
O B:VAL64 2.9 23.0 1.0
TL B:TL212 3.3 19.4 0.1
C B:GLY65 3.4 29.1 1.0
HA3 B:GLY65 3.4 24.6 1.0
TL B:TL210 3.5 30.1 0.2
CA B:GLY65 3.9 25.8 1.0
C B:VAL64 4.0 21.4 1.0
HA B:TYR66 4.3 37.5 1.0
N B:TYR66 4.4 29.1 1.0
N B:GLY65 4.4 24.7 1.0
CA B:TYR66 4.7 31.8 1.0
HA2 B:GLY65 4.7 24.6 1.0
O B:TYR66 4.9 36.6 1.0
C B:TYR66 5.0 32.8 1.0

Thallium binding site 7 out of 8 in 8ctw

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Thallium binding site 7 out of 8 in the Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex


Mono view


Stereo pair view

A full contact list of Thallium with other atoms in the Tl binding site number 7 of Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Tl212

b:19.4
occ:0.07
 O B:THR63 2.7 21.6 1.0
O B:VAL64 2.9 23.0 1.0
TL B:TL211 3.3 21.7 0.1
C B:VAL64 3.5 21.4 1.0
TL B:TL213 3.5 20.1 0.1
HA B:VAL64 3.6 19.8 1.0
C B:THR63 3.8 21.2 1.0
CA B:VAL64 4.0 20.5 1.0
HA3 B:GLY65 4.2 24.6 1.0
N B:VAL64 4.4 22.4 1.0
N B:GLY65 4.5 24.7 1.0
HB B:THR63 4.6 24.4 1.0
CA B:GLY65 4.8 25.8 1.0

Thallium binding site 8 out of 8 in 8ctw

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Thallium binding site 8 out of 8 in the Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex


Mono view


Stereo pair view

A full contact list of Thallium with other atoms in the Tl binding site number 8 of Crystal Structure of A K+ Selective Nak Mutant (NAK2K) -Na+,Tl+ Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Tl213

b:20.1
occ:0.12
 OG1 B:THR63 2.8 17.2 1.0
O B:THR63 3.0 21.6 1.0
HB B:THR63 3.2 24.4 1.0
CB B:THR63 3.5 19.5 1.0
TL B:TL212 3.5 19.4 0.1
C B:THR63 3.9 21.2 1.0
CA B:THR63 4.4 20.3 1.0
HA B:VAL64 4.6 19.8 1.0
HG21 B:THR63 4.6 32.3 1.0
CG2 B:THR63 4.7 21.1 1.0
N B:VAL64 4.9 22.4 1.0
HA B:THR63 4.9 23.9 1.0

Reference:

B.Lee, K.I.White, M.A.Socolich, M.A.Klureza, R.Henning, V.Srajer, R.Ranganathan, D.Hekstra. Direct Visualization of Electric Field-Stimulated Ion Conduction in A Potassium Channel To Be Published.
Page generated: Fri Jul 28 04:07:31 2023

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