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Chlorine in PDB 5aj9: G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa

Enzymatic activity of G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa

All present enzymatic activity of G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa:
3.1.6.1;

Protein crystallography data

The structure of G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa, PDB code: 5aj9 was solved by C.M.Miton, G.Fischer, S.Jonas, M.F.Mohammed, B.V.Loo, B.Kintses, M.Hyvonen, N.Tokuriki, F.Hollfelder, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 91.99 / 2.00
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 184.399, 66.496, 89.435, 90.00, 93.84, 90.00
R / Rfree (%) 20.1 / 24.8

Other elements in 5aj9:

The structure of G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa also contains other interesting chemical elements:

Calcium (Ca) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa (pdb code 5aj9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 binding sites of Chlorine where determined in the G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa, PDB code: 5aj9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 5aj9

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Chlorine binding site 1 out of 10 in the G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1538

b:65.9
occ:1.00
 NH2 A:ARG242 3.7 37.5 1.0
NH1 A:ARG242 3.7 34.7 1.0
CZ A:ARG242 4.2 33.7 1.0

Chlorine binding site 2 out of 10 in 5aj9

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Chlorine binding site 2 out of 10 in the G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1539

b:75.7
occ:1.00
 NH2 A:ARG289 3.5 30.8 1.0
NH1 A:ARG289 3.7 30.9 1.0
CZ A:ARG289 4.0 27.9 1.0
CH2 A:TRP292 4.4 26.0 1.0
CZ2 A:TRP292 4.5 24.6 1.0
OE2 A:GLU219 4.6 28.3 0.2

Chlorine binding site 3 out of 10 in 5aj9

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Chlorine binding site 3 out of 10 in the G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1541

b:63.9
occ:1.00
 N A:ILE400 3.8 24.7 1.0
CB A:ALA399 4.1 27.1 1.0
CA A:ALA399 4.2 26.5 1.0
O A:ILE400 4.3 27.0 1.0
CB A:ILE400 4.4 28.0 1.0
C A:ALA399 4.5 25.0 1.0
CA A:ILE400 4.6 26.6 1.0
CG1 A:ILE400 4.9 28.9 1.0
O B:ARG303 4.9 32.2 1.0
CD B:ARG303 4.9 47.3 1.0
C A:ILE400 5.0 28.4 1.0
CG B:ARG303 5.0 43.3 1.0
CD1 A:ILE400 5.0 27.5 1.0
CB B:ARG303 5.0 36.5 1.0

Chlorine binding site 4 out of 10 in 5aj9

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Chlorine binding site 4 out of 10 in the G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1452

b:57.6
occ:1.00
 N B:ILE400 3.6 25.6 1.0
CB B:ALA399 4.1 29.7 1.0
O B:ILE400 4.1 30.0 1.0
CA B:ALA399 4.1 28.5 1.0
CB B:ILE400 4.2 29.5 1.0
C B:ALA399 4.4 26.1 1.0
CA B:ILE400 4.4 29.3 1.0
CG1 B:ILE400 4.7 31.0 1.0
C B:ILE400 4.8 30.5 1.0
CD1 B:ILE400 4.9 33.2 1.0
CD A:ARG303 5.0 46.1 1.0

Chlorine binding site 5 out of 10 in 5aj9

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Chlorine binding site 5 out of 10 in the G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1537

b:75.4
occ:1.00
 CE1 B:HIS89 3.6 49.5 1.0
NE2 B:GLN122 3.6 38.3 1.0
CD B:LYS119 3.6 52.0 1.0
ND1 B:HIS89 4.0 47.9 1.0
NZ B:LYS119 4.4 64.1 1.0
CE B:LYS119 4.5 59.5 1.0
CD B:GLN122 4.6 35.5 1.0
NE2 B:HIS89 4.6 48.7 1.0
CG B:LYS119 4.8 47.4 1.0
OE1 B:GLN122 4.8 35.5 1.0
O B:HOH2059 4.9 28.6 1.0

Chlorine binding site 6 out of 10 in 5aj9

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Chlorine binding site 6 out of 10 in the G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1538

b:51.6
occ:1.00
 N B:PHE404 3.7 25.6 1.0
O B:HOH2176 3.7 36.5 1.0
CA B:ALA403 4.0 25.9 1.0
C B:ALA403 4.3 24.0 1.0
CB B:ALA450 4.4 37.0 1.0
CB B:PHE404 4.4 24.5 1.0
CB B:ALA403 4.5 25.7 1.0
O B:HOH2185 4.6 28.9 1.0
CA B:PHE404 4.7 23.1 1.0
O B:HIS402 4.7 26.7 1.0
O B:HIS452 4.9 27.7 1.0

Chlorine binding site 7 out of 10 in 5aj9

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Chlorine binding site 7 out of 10 in the G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1539

b:70.8
occ:1.00
 N B:ASP334 3.5 44.8 1.0
CA B:PRO333 3.6 50.4 1.0
OD1 B:ASP334 3.7 77.6 1.0
CB B:PRO333 3.7 53.1 1.0
O B:HOH2153 3.8 34.5 1.0
C B:PRO333 4.1 47.5 1.0
CB B:PRO329 4.5 58.0 1.0
CA B:ASP334 4.5 46.9 1.0
CA B:PRO329 4.6 59.8 1.0
CG B:PRO333 4.8 55.1 1.0
O B:PRO329 4.8 60.5 1.0
CG B:ASP334 4.9 65.6 1.0
N B:PRO333 4.9 53.4 1.0

Chlorine binding site 8 out of 10 in 5aj9

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Chlorine binding site 8 out of 10 in the G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1540

b:66.5
occ:1.00
 O B:HOH2139 3.8 29.9 1.0
NH1 B:ARG289 3.9 29.4 1.0
NE1 B:TRP292 4.0 24.8 1.0
CE2 B:TRP292 4.2 25.3 1.0
CZ2 B:TRP292 4.3 25.0 1.0
CD1 B:TRP292 4.7 24.9 1.0
CD2 B:TRP292 4.9 21.9 1.0

Chlorine binding site 9 out of 10 in 5aj9

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Chlorine binding site 9 out of 10 in the G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1541

b:62.0
occ:1.00
 CD1 B:LEU163 3.8 27.4 1.0
CB B:PRO161 4.1 31.5 1.0
CB B:LEU163 4.2 28.7 1.0
CA B:LEU163 4.3 28.5 1.0
O B:ALA162 4.3 34.5 1.0
C B:ALA162 4.6 31.1 1.0
CG B:PRO161 4.6 33.4 1.0
N B:LEU163 4.6 29.1 1.0
CG B:LEU163 4.6 29.6 1.0

Chlorine binding site 10 out of 10 in 5aj9

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Chlorine binding site 10 out of 10 in the G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of G7 Mutant of Pas, Arylsulfatase From Pseudomonas Aeruginosa within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1543

b:63.8
occ:1.00
 NE2 B:GLN304 3.8 28.3 1.0
OE1 B:GLN197 4.3 51.6 1.0
OE1 B:GLN304 4.6 35.1 1.0
CD B:GLN304 4.7 31.2 1.0
NE2 B:GLN197 4.8 48.4 1.0

Reference:

C.M.Miton, S.Jonas, G.Fischer, F.Duarte, M.F.Mohamed, B.Van Loo, B.Kintses, S.C.L.Kamerlin, N.Tokuriki, M.Hyvonen, F.Hollfelder. Evolutionary Repurposing of A Sulfatase: A New Michaelis Complex Leads to Efficient Transition State Charge Offset. Proc. Natl. Acad. Sci. V. 115 E7293 2018U.S.A..
ISSN: ESSN 1091-6490
PubMed: 30012610
DOI: 10.1073/PNAS.1607817115
Page generated: Fri Jul 26 05:16:49 2024

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