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Chlorine in PDB 2wuv: Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile

Enzymatic activity of Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile

All present enzymatic activity of Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile:
3.4.21.62;

Protein crystallography data

The structure of Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile, PDB code: 2wuv was solved by M.Cianci, B.Tomaszewki, 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) 44.68 / 2.24
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.177, 55.311, 75.778, 90.00, 90.00, 90.00
R / Rfree (%) 16 / 23.054

Other elements in 2wuv:

The structure of Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile also contains other interesting chemical elements:

Caesium (Cs) 11 atoms
Calcium (Ca) 1 atom
Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile (pdb code 2wuv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile, PDB code: 2wuv:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 2wuv

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Chlorine binding site 1 out of 8 in the Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1276

b:17.4
occ:1.00
 ND2 A:ASN185 3.1 28.0 1.0
OH A:TYR263 3.2 39.0 1.0
O A:SER184 3.3 27.9 1.0
O A:LEU257 3.7 25.7 1.0
CZ A:TYR263 3.7 33.9 1.0
CE1 A:TYR263 4.0 33.4 1.0
CB A:LEU257 4.1 25.3 1.0
CA A:ASN185 4.2 26.6 1.0
C A:SER184 4.3 27.1 1.0
CG A:ASN185 4.3 28.0 1.0
CD2 A:LEU257 4.4 29.3 1.0
CE2 A:TYR263 4.5 28.6 1.0
C A:LEU257 4.5 25.7 1.0
N A:ASN185 4.7 26.9 1.0
CA A:LEU257 4.7 26.1 1.0
CG A:LEU257 4.7 26.9 1.0
CB A:ASN185 4.8 26.6 1.0
CD1 A:LEU257 5.0 29.1 1.0

Chlorine binding site 2 out of 8 in 2wuv

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Chlorine binding site 2 out of 8 in the Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1277

b:28.9
occ:0.55
 O A:LYS265 3.2 23.7 1.0
O A:ALA254 3.3 26.6 1.0
O A:SER251 3.7 27.7 1.0
CB A:LYS265 3.8 23.5 1.0
C A:ALA254 4.0 24.8 1.0
N A:ALA254 4.0 22.1 1.0
C A:LYS265 4.1 23.0 1.0
CB A:ALA254 4.1 22.2 1.0
O A:SER252 4.2 28.7 1.0
CA A:ALA254 4.3 23.5 1.0
CA A:LYS265 4.3 22.9 1.0
C A:SER252 4.5 27.5 1.0
CD A:LYS265 4.7 37.3 1.0
CS A:CS1290 4.7 23.1 0.1
N A:TYR256 4.7 26.1 1.0
C A:THR253 4.8 21.7 1.0
CA A:SER252 4.8 27.8 1.0
CG A:LYS265 4.8 28.8 1.0
C A:SER251 4.9 27.7 1.0

Chlorine binding site 3 out of 8 in 2wuv

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Chlorine binding site 3 out of 8 in the Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1278

b:38.0
occ:0.45
 NE2 A:GLN245 2.9 29.3 1.0
O A:ASN240 3.1 37.4 1.0
N A:SER242 3.7 31.5 1.0
CD A:GLN245 4.0 31.8 1.0
CB A:SER242 4.1 31.6 1.0
C A:ASN240 4.2 37.7 1.0
C A:LEU241 4.2 33.3 1.0
CA A:LEU241 4.3 34.1 1.0
OE1 A:GLN245 4.3 36.0 1.0
CA A:SER242 4.5 30.8 1.0
OG A:SER242 4.7 31.5 1.0
N A:LEU241 4.8 36.4 1.0
O A:HOH2100 4.8 38.7 1.0
O A:HOH2099 4.9 52.6 1.0

Chlorine binding site 4 out of 8 in 2wuv

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Chlorine binding site 4 out of 8 in the Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1279

b:46.7
occ:0.45
 ND2 A:ASN158 2.8 52.3 1.0
O A:ASN158 3.2 46.1 1.0
CS A:CS1292 3.5 42.4 0.2
CG A:ASN158 4.1 50.2 1.0
C A:ASN158 4.2 46.0 1.0
N A:ASN158 4.5 42.1 1.0
CA A:ASN158 4.8 45.2 1.0
OD1 A:ASN158 4.8 56.2 1.0
O A:HOH2079 4.8 41.5 1.0

Chlorine binding site 5 out of 8 in 2wuv

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Chlorine binding site 5 out of 8 in the Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1280

b:25.8
occ:1.00
 OH A:TYR256 2.9 36.8 1.0
CE1 A:TYR256 3.5 31.4 1.0
CZ A:TYR256 3.6 34.9 1.0
CD1 A:TYR256 4.8 29.7 1.0
CE2 A:TYR256 4.9 34.5 1.0
C A:GLY258 5.0 26.3 1.0

Chlorine binding site 6 out of 8 in 2wuv

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Chlorine binding site 6 out of 8 in the Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1281

b:33.1
occ:0.40
 O A:SER99 3.0 31.2 1.0
C A:SER99 4.0 30.6 1.0
CA A:SER99 4.3 30.6 1.0
CB A:SER99 4.3 31.3 1.0

Chlorine binding site 7 out of 8 in 2wuv

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Chlorine binding site 7 out of 8 in the Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1282

b:21.1
occ:0.25
 CS A:CS1283 3.1 22.4 0.6
O A:PRO40 3.4 19.8 1.0
O A:LEU42 3.4 20.7 1.0
CD1 A:LEU75 3.7 16.6 1.0
C A:PRO40 4.0 20.4 1.0
O A:HIS39 4.2 21.1 1.0
CA A:PRO40 4.2 20.5 1.0
C A:LEU42 4.3 22.1 1.0
N A:LEU42 4.6 20.2 1.0
N A:ASP41 4.9 19.0 1.0
N A:ASN43 5.0 22.9 1.0
CA A:ASN43 5.0 24.2 1.0
CB A:ASN43 5.0 25.9 1.0

Chlorine binding site 8 out of 8 in 2wuv

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Chlorine binding site 8 out of 8 in the Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystallographic Analysis of Counter-Ion Effects on Subtilisin Enzymatic Action in Acetonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1301

b:29.1
occ:0.55
 O A:LYS170 3.2 22.8 1.0
O A:HOH2072 3.5 18.0 1.0
O A:HOH2068 3.8 40.0 1.0
C A:LYS170 4.3 22.1 1.0
CG A:GLU195 4.3 27.9 1.0
OE1 A:GLU195 4.3 40.8 1.0
N A:ASP172 4.4 24.0 1.0
O A:HOH2070 4.4 28.6 1.0
CA A:TYR171 4.7 21.9 1.0
CG A:LYS170 4.7 24.6 1.0
CB A:ASP172 4.8 29.2 1.0
C A:TYR171 4.8 22.8 1.0
CD A:GLU195 4.8 34.8 1.0
N A:TYR171 4.9 22.1 1.0

Reference:

M.Cianci, B.Tomaszewski, J.R.Helliwell, P.J.Halling. Crystallographic Analysis of Counterion Effects on Subtilisin Enzymatic Action in Acetonitrile. J.Am.Chem.Soc. V. 132 2293 2010.
ISSN: ISSN 0002-7863
PubMed: 20099851
DOI: 10.1021/JA908703C
Page generated: Sat Dec 12 09:24:26 2020

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