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Caesium in PDB 4c3u: Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative

Enzymatic activity of Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative

All present enzymatic activity of Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative:
3.4.21.62;

Protein crystallography data

The structure of Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative, PDB code: 4c3u was solved by M.Cianci, J.Negroni, J.R.Helliwell, P.J.Halling, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.92 / 2.29
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.167, 55.226, 75.850, 90.00, 90.00, 90.00
R / Rfree (%) 15.626 / 23.431

Other elements in 4c3u:

The structure of Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative also contains other interesting chemical elements:

Calcium (Ca) 1 atom
Chlorine (Cl) 6 atoms
Sodium (Na) 1 atom

Caesium Binding Sites:

The binding sites of Caesium atom in the Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative (pdb code 4c3u). This binding sites where shown within 5.0 Angstroms radius around Caesium atom.
In total 10 binding sites of Caesium where determined in the Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative, PDB code: 4c3u:
Jump to Caesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Caesium binding site 1 out of 10 in 4c3u

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Caesium binding site 1 out of 10 in the Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 1 of Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs1279

b:30.3
occ:0.73
 O A:LEU42 3.0 31.0 1.0
O A:HIS39 3.0 28.0 1.0
O A:ALA37 3.0 32.8 1.0
O A:HOH2015 3.4 32.6 1.0
C A:HIS39 3.9 30.3 1.0
C A:SER38 4.0 26.2 1.0
O A:SER38 4.0 28.0 1.0
C A:LEU42 4.2 31.5 1.0
C A:ALA37 4.2 28.9 1.0
CA A:SER38 4.2 25.8 1.0
N A:HIS39 4.3 27.1 1.0
CA A:PRO40 4.5 29.4 1.0
N A:PRO40 4.7 31.5 1.0
OD1 A:ASN43 4.7 50.5 1.0
N A:SER38 4.7 24.9 1.0
CA A:HIS39 4.7 27.7 1.0
C A:PRO40 4.9 28.6 1.0
N A:LEU42 4.9 28.1 1.0
CA A:ASN43 4.9 35.7 1.0
O A:PRO40 5.0 28.0 1.0

Caesium binding site 2 out of 10 in 4c3u

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Caesium binding site 2 out of 10 in the Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 2 of Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs1280

b:31.4
occ:0.79
 O A:ALA194 3.0 33.0 1.0
O A:SER260 3.1 35.7 1.0
O A:LEU196 3.1 25.3 1.0
O A:GLY193 3.3 27.1 1.0
O A:HOH2118 3.5 27.7 1.0
C A:ALA194 3.7 32.5 1.0
O A:HOH2090 3.7 36.2 1.0
C A:SER260 3.7 34.2 1.0
OG A:SER260 3.9 39.0 1.0
CB A:SER260 4.0 41.0 1.0
O A:HOH2089 4.1 38.6 1.0
CA A:ALA194 4.1 33.0 1.0
N A:LEU196 4.1 25.9 1.0
C A:LEU196 4.1 27.1 1.0
N A:PHE261 4.2 31.9 1.0
C A:GLY193 4.3 30.3 1.0
CB A:LEU196 4.3 27.4 1.0
CA A:GLY264 4.3 30.0 1.0
CA A:LEU196 4.4 25.7 1.0
CA A:SER260 4.5 38.5 1.0
CA A:PHE261 4.5 32.1 1.0
N A:GLU195 4.5 30.2 1.0
N A:ALA194 4.6 30.9 1.0
C A:GLU195 4.6 26.3 1.0
N A:GLY264 4.8 28.0 1.0
CL A:CL1293 4.9 25.8 0.3
CA A:GLU195 5.0 29.5 1.0

Caesium binding site 3 out of 10 in 4c3u

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Caesium binding site 3 out of 10 in the Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 3 of Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs1281

b:31.9
occ:0.26
 O A:HOH2042 2.5 48.2 1.0
O A:SER98 3.3 34.4 1.0
O A:GLY61 3.3 38.4 1.0
C A:SER98 4.2 34.4 1.0
C A:GLY61 4.3 34.2 1.0
CA A:ASN62 4.5 32.4 1.0
CB A:SER98 4.7 30.7 1.0
OG A:SER98 4.8 33.5 1.0
N A:ASN62 4.9 32.0 1.0
OD1 A:ASN62 4.9 33.3 1.0

Caesium binding site 4 out of 10 in 4c3u

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Caesium binding site 4 out of 10 in the Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 4 of Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs1282

b:33.8
occ:0.36
 CD1 A:TYR256 3.4 39.2 1.0
CE1 A:TYR256 3.5 37.2 1.0
CG A:TYR256 3.9 33.6 1.0
CZ A:TYR256 3.9 38.0 1.0
CD2 A:TYR256 4.3 32.4 1.0
CE2 A:TYR256 4.3 33.2 1.0
CB A:TYR256 4.6 31.0 1.0
OH A:TYR256 4.6 47.0 1.0

Caesium binding site 5 out of 10 in 4c3u

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Caesium binding site 5 out of 10 in the Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 5 of Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs1283

b:31.4
occ:0.24
 O A:HOH2066 2.3 39.9 1.0
O A:TYR143 3.3 27.6 1.0
CE2 A:TYR143 3.7 27.3 1.0
OG A:SER244 3.7 49.9 1.0
CZ A:TYR143 3.7 29.9 1.0
CD2 A:TYR143 3.8 25.4 1.0
CE1 A:TYR143 3.8 28.2 1.0
C A:TYR143 3.9 28.2 1.0
CG A:TYR143 3.9 26.7 1.0
CD1 A:TYR143 3.9 30.5 1.0
CA A:ALA144 4.2 32.7 1.0
OH A:TYR143 4.3 32.9 1.0
N A:ALA144 4.3 33.6 1.0
N A:SER244 4.4 35.7 1.0
CB A:ALA243 4.5 32.7 1.0
CB A:SER244 4.8 37.5 1.0
O A:ALA144 4.8 32.5 1.0
C A:ALA144 4.8 35.8 1.0
CB A:TYR143 4.8 26.6 1.0
CA A:TYR143 4.8 26.8 1.0
O A:HOH2027 4.8 35.1 1.0

Caesium binding site 6 out of 10 in 4c3u

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Caesium binding site 6 out of 10 in the Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 6 of Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs1284

b:35.7
occ:0.24
 O A:HOH2058 2.7 29.4 1.0
O A:HOH2068 2.8 56.2 1.0
O A:LEU241 2.8 36.0 1.0
O A:HOH2104 3.2 46.1 1.0
O A:PRO239 3.2 43.5 1.0
C A:LEU241 4.0 38.4 1.0
CD2 A:LEU235 4.2 30.4 1.0
N A:LEU241 4.3 41.3 1.0
C A:ASN240 4.3 44.5 1.0
C A:PRO239 4.3 43.9 1.0
CA A:ASN240 4.6 47.4 1.0
O A:HOH2057 4.7 27.9 1.0
O A:ASN240 4.8 44.5 1.0
CA A:LEU241 4.8 37.7 1.0
N A:SER242 4.9 34.7 1.0
N A:ASN240 4.9 44.4 1.0
CA A:SER242 5.0 34.1 1.0

Caesium binding site 7 out of 10 in 4c3u

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Caesium binding site 7 out of 10 in the Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 7 of Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs1285

b:29.5
occ:0.22
 O A:HOH2093 2.3 38.0 1.0
O A:HOH2001 2.7 42.6 1.0
OG1 A:THR3 2.8 32.7 1.0
O A:ALA1 3.0 36.8 1.0
O A:GLY80 3.3 29.5 1.0
N A:THR3 3.8 31.4 1.0
CB A:THR3 3.9 33.8 1.0
C A:GLY80 4.2 29.6 1.0
C A:ALA1 4.2 38.5 1.0
N A:GLY80 4.3 33.7 1.0
CA A:GLY80 4.3 32.1 1.0
CA A:THR3 4.5 33.4 1.0
C A:GLN2 4.5 34.2 1.0
CA A:GLN2 4.7 31.6 1.0
OH A:TYR206 4.7 29.2 1.0
N A:GLN2 4.9 34.8 1.0
CE2 A:TYR206 4.9 22.6 1.0

Caesium binding site 8 out of 10 in 4c3u

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Caesium binding site 8 out of 10 in the Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 8 of Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs1286

b:34.6
occ:0.12
 O A:SER156 3.3 41.8 1.0
O A:ASN158 3.4 56.8 1.0
N A:ASN158 4.2 47.8 1.0
CA A:GLY157 4.2 42.9 1.0
CL A:CL1278 4.2 44.6 0.5
C A:SER156 4.2 40.8 1.0
C A:ASN158 4.3 51.1 1.0
C A:GLY157 4.4 46.8 1.0
N A:GLY157 4.7 40.6 1.0
CA A:ASN158 4.9 53.0 1.0

Caesium binding site 9 out of 10 in 4c3u

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Caesium binding site 9 out of 10 in the Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 9 of Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs1287

b:29.9
occ:0.12
 O A:GLY47 3.5 26.9 1.0
OH A:TYR57 4.0 37.6 1.0
CE1 A:TYR57 4.0 35.6 1.0
CZ A:TYR57 4.1 32.2 1.0
N A:GLY47 4.2 27.2 1.0
C A:GLY47 4.5 27.7 1.0
CA A:GLY46 4.6 31.4 1.0
C A:GLY46 4.8 32.8 1.0
CD1 A:TYR57 4.8 32.4 1.0
CE2 A:TYR57 4.9 29.7 1.0
CA A:GLY47 5.0 26.6 1.0

Caesium binding site 10 out of 10 in 4c3u

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Caesium binding site 10 out of 10 in the Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative


Mono view


Stereo pair view

A full contact list of Caesium with other atoms in the Cs binding site number 10 of Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cs1288

b:45.5
occ:0.24
 OG1 A:THR162 3.1 49.0 1.0
O A:SER159 3.1 52.3 1.0
OG A:SER159 3.7 66.2 1.0
C A:SER159 4.0 53.3 1.0
CB A:THR162 4.3 47.1 1.0
CB A:SER159 4.6 58.8 1.0
CA A:GLY160 4.7 50.0 1.0
N A:THR162 4.7 48.4 1.0
N A:GLY160 4.7 53.1 1.0
CA A:SER159 4.9 53.8 1.0
N A:SER161 4.9 49.3 1.0

Reference:

M.Cianci, J.Negroni, J.R.Helliwell, P.J.Halling. Extensive Counter-Ion Interactions Seen at the Surface of Subtilisin in An Aqueous Medium Rsc Adv 2014.
ISSN: ESSN 2046-2069
DOI: 10.1039/C4RA06448H
Page generated: Tue Jul 30 20:27:09 2024

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