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Chlorine 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:

Caesium (Cs) 10 atoms
Calcium (Ca) 1 atom
Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative, PDB code: 4c3u:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4c3u

Go back to Chlorine Binding Sites List in 4c3u
Chlorine binding site 1 out of 6 in the Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl1276

b:16.0
occ:1.00
 ND2 A:ASN185 3.0 36.3 1.0
O A:SER184 3.3 40.0 1.0
O A:HOH2086 3.4 30.3 1.0
O A:LEU257 3.8 33.3 1.0
OH A:TYR263 3.8 45.1 1.0
CA A:ASN185 4.1 31.9 1.0
CE1 A:TYR263 4.1 38.4 1.0
CZ A:TYR263 4.2 36.3 1.0
CG A:ASN185 4.2 35.0 1.0
CB A:LEU257 4.2 29.9 1.0
C A:SER184 4.2 34.1 1.0
CD2 A:LEU257 4.4 26.6 1.0
CB A:ASN185 4.6 31.2 1.0
N A:ASN185 4.6 33.7 1.0
C A:LEU257 4.7 30.6 1.0
CG A:LEU257 4.7 29.3 1.0
CA A:LEU257 4.8 31.8 1.0
CD1 A:LEU257 5.0 26.3 1.0

Chlorine binding site 2 out of 6 in 4c3u

Go back to Chlorine Binding Sites List in 4c3u
Chlorine binding site 2 out of 6 in the Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl1277

b:39.4
occ:0.74
 O A:ASN240 3.0 44.5 1.0
NE2 A:GLN245 3.2 39.8 1.0
C A:ASN240 4.1 44.5 1.0
CD A:GLN245 4.2 40.8 1.0
N A:SER242 4.2 34.7 1.0
OE1 A:GLN245 4.2 44.2 1.0
CA A:LEU241 4.4 37.7 1.0
C A:LEU241 4.6 38.4 1.0
N A:LEU241 4.7 41.3 1.0
CB A:SER242 4.8 33.4 1.0
O A:HOH2104 4.8 46.1 1.0

Chlorine binding site 3 out of 6 in 4c3u

Go back to Chlorine Binding Sites List in 4c3u
Chlorine binding site 3 out of 6 in the Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl1278

b:44.6
occ:0.48
 ND2 A:ASN158 2.9 71.3 1.0
O A:ASN158 2.9 56.8 1.0
CG A:ASN158 3.7 62.4 1.0
C A:ASN158 3.9 51.1 1.0
OD1 A:ASN158 4.1 73.2 1.0
CS A:CS1286 4.2 34.6 0.1
O A:HOH2072 4.3 40.4 1.0
N A:ASN158 4.6 47.8 1.0
CA A:ASN158 4.7 53.0 1.0
N A:SER159 4.8 52.3 1.0
CA A:SER159 4.8 53.8 1.0
CB A:ASN158 4.8 51.5 1.0

Chlorine binding site 4 out of 6 in 4c3u

Go back to Chlorine Binding Sites List in 4c3u
Chlorine binding site 4 out of 6 in the Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl1291

b:31.9
occ:0.64
 O A:LYS170 3.0 27.4 1.0
O A:HOH2080 3.5 19.5 1.0
O A:HOH2077 4.0 41.3 1.0
CG A:GLU195 4.1 37.4 1.0
OE2 A:GLU195 4.1 52.7 1.0
C A:LYS170 4.1 27.2 1.0
N A:ASP172 4.3 33.4 1.0
O A:HOH2078 4.3 36.6 1.0
CD A:GLU195 4.6 43.9 1.0
CA A:TYR171 4.6 29.2 1.0
CG A:LYS170 4.6 27.4 1.0
CB A:ASP172 4.7 47.4 1.0
C A:TYR171 4.7 29.7 1.0
N A:TYR171 4.8 26.9 1.0
CA A:ASP172 5.0 38.2 1.0

Chlorine binding site 5 out of 6 in 4c3u

Go back to Chlorine Binding Sites List in 4c3u
Chlorine binding site 5 out of 6 in the Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl1292

b:32.8
occ:0.39
 O A:SER99 3.0 39.1 1.0
O A:HOH2043 3.3 46.8 1.0
C A:SER99 4.1 38.9 1.0
CA A:SER99 4.7 38.5 1.0
CB A:SER99 4.9 40.9 1.0

Chlorine binding site 6 out of 6 in 4c3u

Go back to Chlorine Binding Sites List in 4c3u
Chlorine binding site 6 out of 6 in the Extensive Counter-Ion Interactions with Subtilisin in Aqueous Medium, Cs Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl1293

b:25.8
occ:0.27
 O A:ALA194 3.0 33.0 1.0
O A:HOH2089 3.2 38.6 1.0
C A:ALA194 4.0 32.5 1.0
CA A:ALA194 4.8 33.0 1.0
CB A:ALA194 4.8 31.6 1.0
CS A:CS1280 4.9 31.4 0.8
N A:GLU195 4.9 30.2 1.0
CA A:GLU195 4.9 29.5 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: Sun Jul 21 10:47:10 2024

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