Chlorine in PDB 6nxc: Ecai(T162A) Mutant in Complex with Citrate at pH 4

Enzymatic activity of Ecai(T162A) Mutant in Complex with Citrate at pH 4

All present enzymatic activity of Ecai(T162A) Mutant in Complex with Citrate at pH 4:
3.5.1.1;

Protein crystallography data

The structure of Ecai(T162A) Mutant in Complex with Citrate at pH 4, PDB code: 6nxc was solved by J.Lubkowski, A.Wlodawer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.54 / 1.74
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 90.524, 89.766, 93.290, 90.00, 117.14, 90.00
R / Rfree (%) 16.6 / 20.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Ecai(T162A) Mutant in Complex with Citrate at pH 4 (pdb code 6nxc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 binding sites of Chlorine where determined in the Ecai(T162A) Mutant in Complex with Citrate at pH 4, PDB code: 6nxc:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 6nxc

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Chlorine binding site 1 out of 10 in the Ecai(T162A) Mutant in Complex with Citrate at pH 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ecai(T162A) Mutant in Complex with Citrate at pH 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl9104

b:19.2
occ:1.00
 OG C:SER275 3.0 24.1 1.0
N A:ASP167 3.2 17.8 1.0
N A:ALA166 3.6 15.8 1.0
C A:HIS165 3.7 20.8 1.0
C C:SER275 3.7 18.5 1.0
N C:GLY276 3.7 17.1 1.0
N A:GLY168 3.8 18.7 1.0
CB A:HIS165 3.8 18.3 1.0
CA A:HIS165 3.8 16.9 1.0
CB A:ASP167 3.8 18.5 1.0
O C:SER275 3.9 17.6 1.0
CA A:ASP167 3.9 16.7 1.0
CA C:GLY276 3.9 19.1 1.0
CB C:SER275 3.9 22.8 1.0
C A:ASP167 4.1 18.5 1.0
O A:HIS165 4.2 18.3 1.0
C A:ALA166 4.3 17.8 1.0
OD2 A:ASP167 4.4 27.4 1.0
CA C:SER275 4.4 17.7 1.0
CA A:ALA166 4.5 16.1 1.0
CA A:GLY168 4.5 19.7 1.0
ND1 A:HIS165 4.6 22.5 1.0
CG A:ASP167 4.6 25.8 1.0
CG A:HIS165 4.7 23.9 1.0
O A:HOH9204 4.9 53.3 1.0
O A:ASP167 4.9 19.8 1.0

Chlorine binding site 2 out of 10 in 6nxc

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Chlorine binding site 2 out of 10 in the Ecai(T162A) Mutant in Complex with Citrate at pH 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ecai(T162A) Mutant in Complex with Citrate at pH 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl9106

b:26.0
occ:1.00
 O A:HOH9276 3.1 36.0 1.0
N A:GLY198 3.2 23.1 1.0
N A:ASN107 3.3 20.9 1.0
O A:HOH9243 3.8 45.0 1.0
CA A:GLY198 3.9 22.6 1.0
CA A:ASN107 4.0 20.1 1.0
CD A:ARG331 4.1 18.1 1.0
CG A:GLU106 4.1 29.4 1.0
CA A:HIS197 4.2 29.9 1.0
C A:HIS197 4.2 26.0 1.0
NE A:ARG331 4.3 23.5 1.0
C A:GLU106 4.3 21.3 1.0
CA A:GLU106 4.3 21.8 1.0
OD1 A:ASN107 4.3 20.7 1.0
NH1 A:ARG331 4.4 22.1 1.0
O A:PRO196 4.4 33.9 1.0
CZ A:ARG331 4.5 24.8 1.0
O A:GLY198 4.6 23.4 1.0
CD2 A:HIS197 4.7 45.3 1.0
N A:LEU108 4.7 21.2 1.0
N A:HIS197 4.8 26.6 1.0
C A:GLY198 4.8 26.8 1.0
CB A:GLU106 4.9 25.6 1.0
C A:ASN107 4.9 22.2 1.0
C A:PRO196 4.9 33.7 1.0

Chlorine binding site 3 out of 10 in 6nxc

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Chlorine binding site 3 out of 10 in the Ecai(T162A) Mutant in Complex with Citrate at pH 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Ecai(T162A) Mutant in Complex with Citrate at pH 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl9108

b:18.8
occ:1.00
 OG A:SER275 3.0 21.9 1.0
N C:ASP167 3.2 17.7 1.0
N A:GLY276 3.7 18.5 1.0
N C:ALA166 3.7 14.1 1.0
C C:HIS165 3.7 18.7 1.0
CB C:ASP167 3.7 19.0 1.0
CA A:GLY276 3.8 21.3 1.0
C A:SER275 3.8 17.2 1.0
N C:GLY168 3.8 17.8 1.0
CB C:HIS165 3.8 16.9 1.0
CA C:HIS165 3.8 16.4 1.0
CA C:ASP167 3.8 15.8 1.0
O A:SER275 3.8 17.2 1.0
CB A:SER275 3.9 18.3 1.0
C C:ASP167 4.1 20.1 1.0
C C:ALA166 4.3 14.4 1.0
O C:HIS165 4.3 20.0 1.0
O A:HOH9325 4.3 45.2 1.0
OD2 C:ASP167 4.3 28.1 1.0
CA C:ALA166 4.5 13.4 1.0
CA A:SER275 4.5 16.6 1.0
CA C:GLY168 4.6 17.9 1.0
CG C:ASP167 4.6 20.8 1.0
ND1 C:HIS165 4.6 22.4 1.0
CG C:HIS165 4.7 20.5 1.0
O C:HOH622 4.7 42.3 1.0

Chlorine binding site 4 out of 10 in 6nxc

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Chlorine binding site 4 out of 10 in the Ecai(T162A) Mutant in Complex with Citrate at pH 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Ecai(T162A) Mutant in Complex with Citrate at pH 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl9106

b:22.6
occ:1.00
 O B:HOH9250 3.1 24.2 1.0
O B:HOH9281 3.1 22.8 1.0
O2 B:EDO9103 3.2 31.0 1.0
N B:LYS4 3.3 20.6 1.0
CA B:PRO47 3.5 16.2 1.0
O1 B:EDO9103 3.6 43.5 1.0
CG B:LYS4 3.7 24.3 1.0
CB B:LYS4 3.8 21.1 1.0
N B:PRO47 3.9 17.8 1.0
CA B:LYS3 3.9 31.6 1.0
CB B:PRO47 3.9 17.1 1.0
C B:LYS3 4.1 26.0 1.0
CA B:LYS4 4.1 18.6 1.0
CB B:ALA140 4.1 18.2 1.0
O B:GLN2 4.2 41.9 1.0
C B:MET46 4.2 22.4 1.0
O B:MET46 4.3 20.5 1.0
C2 B:EDO9103 4.3 44.8 1.0
CG B:LYS3 4.4 35.2 1.0
CD B:PRO47 4.5 18.4 1.0
C1 B:EDO9103 4.5 45.5 1.0
O B:LYS4 4.6 18.2 1.0
CD B:LYS3 4.7 32.6 1.0
CB B:LYS3 4.7 30.1 1.0
CD B:LYS4 4.7 24.7 1.0
CE1 B:HIS0 4.8 48.1 1.0
O B:GLU45 4.8 20.8 1.0
C B:LYS4 4.9 18.4 1.0
N B:LYS3 4.9 32.8 1.0
NZ B:LYS4 4.9 29.9 1.0
CG B:PRO47 4.9 17.7 1.0
C B:PRO47 4.9 15.6 1.0
C B:GLN2 4.9 38.1 1.0

Chlorine binding site 5 out of 10 in 6nxc

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Chlorine binding site 5 out of 10 in the Ecai(T162A) Mutant in Complex with Citrate at pH 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Ecai(T162A) Mutant in Complex with Citrate at pH 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl9107

b:18.9
occ:1.00
 O D:HOH654 2.9 41.9 1.0
OG D:SER275 3.0 20.1 1.0
N B:ASP167 3.2 14.8 1.0
N B:ALA166 3.6 15.7 1.0
CB B:ASP167 3.7 19.9 1.0
N B:GLY168 3.7 17.0 1.0
C B:HIS165 3.7 18.8 1.0
CB B:HIS165 3.7 19.7 1.0
CA B:ASP167 3.8 17.2 1.0
N D:GLY276 3.8 19.9 1.0
CA D:GLY276 3.8 18.0 1.0
C D:SER275 3.8 18.9 1.0
CA B:HIS165 3.8 15.1 1.0
O D:SER275 3.9 16.3 1.0
CB D:SER275 4.0 17.7 1.0
C B:ASP167 4.0 17.9 1.0
C B:ALA166 4.3 16.3 1.0
O B:HIS165 4.3 18.5 1.0
OD2 B:ASP167 4.4 26.7 1.0
CA B:GLY168 4.5 17.5 1.0
CA D:SER275 4.5 16.0 1.0
CA B:ALA166 4.5 16.4 1.0
CG B:ASP167 4.6 19.0 1.0
CG B:HIS165 4.7 25.9 1.0
ND1 B:HIS165 4.7 26.3 1.0

Chlorine binding site 6 out of 10 in 6nxc

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Chlorine binding site 6 out of 10 in the Ecai(T162A) Mutant in Complex with Citrate at pH 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Ecai(T162A) Mutant in Complex with Citrate at pH 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl9108

b:19.0
occ:1.00
 OG B:SER275 3.0 19.3 1.0
N D:ASP167 3.2 15.3 1.0
N D:ALA166 3.6 15.5 1.0
CB D:ASP167 3.7 19.5 1.0
C D:HIS165 3.7 18.6 1.0
CA B:GLY276 3.7 20.2 1.0
N B:GLY276 3.7 20.5 1.0
N D:GLY168 3.7 16.1 1.0
C B:SER275 3.8 18.2 1.0
CB D:HIS165 3.8 18.1 1.0
CA D:ASP167 3.8 16.5 1.0
CA D:HIS165 3.8 16.0 1.0
O B:SER275 3.8 16.6 1.0
CB B:SER275 3.9 16.4 1.0
C D:ASP167 4.1 18.8 1.0
O D:HOH591 4.3 47.1 1.0
O D:HIS165 4.3 20.6 1.0
C D:ALA166 4.3 16.4 1.0
OD2 D:ASP167 4.3 24.6 1.0
CA D:GLY168 4.5 17.8 1.0
CA D:ALA166 4.5 18.6 1.0
CA B:SER275 4.6 15.3 1.0
CG D:ASP167 4.6 21.3 1.0
CG D:HIS165 4.7 26.4 1.0
ND1 D:HIS165 4.7 29.1 1.0

Chlorine binding site 7 out of 10 in 6nxc

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Chlorine binding site 7 out of 10 in the Ecai(T162A) Mutant in Complex with Citrate at pH 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Ecai(T162A) Mutant in Complex with Citrate at pH 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl406

b:26.7
occ:1.00
 NE2 C:GLN69 3.3 38.9 1.0
CG C:GLU73 3.5 21.7 1.0
ND1 C:HIS70 3.5 30.5 1.0
CG C:GLN69 3.7 32.1 1.0
CB C:GLU73 3.8 19.9 1.0
CD C:GLN69 4.1 39.1 1.0
O C:GLN69 4.1 16.8 1.0
CA C:HIS70 4.2 19.8 1.0
CE1 C:HIS70 4.3 32.7 1.0
C C:GLN69 4.3 17.3 1.0
N C:HIS70 4.4 20.5 1.0
CG C:HIS70 4.6 22.1 1.0
CD C:GLU73 4.7 28.5 1.0
CB C:HIS70 4.9 19.7 1.0
CB C:GLN69 4.9 21.2 1.0

Chlorine binding site 8 out of 10 in 6nxc

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Chlorine binding site 8 out of 10 in the Ecai(T162A) Mutant in Complex with Citrate at pH 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Ecai(T162A) Mutant in Complex with Citrate at pH 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl401

b:25.9
occ:1.00
 NH1 D:ARG33 3.2 27.5 1.0
NH2 D:ARG33 3.6 35.3 1.0
CZ D:ARG33 3.8 27.2 1.0

Chlorine binding site 9 out of 10 in 6nxc

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Chlorine binding site 9 out of 10 in the Ecai(T162A) Mutant in Complex with Citrate at pH 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Ecai(T162A) Mutant in Complex with Citrate at pH 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl404

b:21.9
occ:1.00
 O D:HOH544 3.1 23.3 1.0
O D:HOH604 3.1 24.2 1.0
N D:LYS4 3.2 18.5 1.0
O D:HOH534 3.3 25.8 1.0
CA D:PRO47 3.6 15.1 1.0
CG D:LYS4 3.7 27.1 1.0
CB D:PRO47 3.8 14.7 1.0
N D:PRO47 3.8 15.8 1.0
CB D:LYS4 3.8 19.2 1.0
CA D:LYS3 3.9 29.8 1.0
C D:LYS3 4.1 24.8 1.0
CA D:LYS4 4.1 15.8 1.0
O D:GLN2 4.1 34.4 1.0
CB D:ALA140 4.2 16.3 1.0
C D:MET46 4.2 18.6 1.0
O D:MET46 4.2 18.5 1.0
CG D:LYS3 4.3 40.6 1.0
CD D:PRO47 4.4 17.6 1.0
CE1 D:HIS0 4.5 39.2 1.0
O D:LYS4 4.6 18.3 1.0
O D:GLU45 4.7 22.8 1.0
CB D:LYS3 4.7 32.6 1.0
CG D:PRO47 4.7 17.5 1.0
ND1 D:HIS0 4.8 50.6 1.0
N D:LYS3 4.9 26.6 1.0
C D:LYS4 4.9 16.6 1.0
CD D:LYS4 4.9 25.8 1.0
C D:GLN2 4.9 32.4 1.0
C D:PRO47 4.9 15.8 1.0
NZ D:LYS4 5.0 29.5 1.0

Chlorine binding site 10 out of 10 in 6nxc

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Chlorine binding site 10 out of 10 in the Ecai(T162A) Mutant in Complex with Citrate at pH 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Ecai(T162A) Mutant in Complex with Citrate at pH 4 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl405

b:29.0
occ:1.00
 N D:GLU201 3.3 22.2 1.0
O D:HOH601 3.5 36.5 1.0
CA D:GLY200 3.7 22.1 1.0
C D:GLY200 4.0 22.9 1.0
CB D:GLU201 4.2 27.8 1.0
CA D:GLU201 4.3 23.4 1.0
CG D:GLU201 4.7 34.0 1.0

Reference:

J.Lubkowski, W.Chan, A.Wlodawer. Opportunistic Complexes of E. Coli L-Asparaginases with Citrate Anions. Sci Rep V. 9 11070 2019.
ISSN: ESSN 2045-2322
PubMed: 31363102
DOI: 10.1038/S41598-019-46432-0
Page generated: Sat Dec 12 13:25:14 2020

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