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Chlorine in PDB 5fkk: Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium

Protein crystallography data

The structure of Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium, PDB code: 5fkk was solved by S.Werten, J.Schneider, G.J.Palm, W.Hinrichs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 63.25 / 1.75
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 68.231, 68.231, 179.247, 90.00, 90.00, 90.00
R / Rfree (%) 20.7 / 25.4

Other elements in 5fkk:

The structure of Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium (pdb code 5fkk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium, PDB code: 5fkk:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 5fkk

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Chlorine binding site 1 out of 9 in the Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:39.6
occ:1.00
 N A:SER74 3.1 32.5 1.0
OG A:SER74 3.1 30.2 1.0
CB A:SER74 3.5 32.1 1.0
CB A:SER77 3.6 30.5 1.0
CA A:SER74 3.9 31.4 1.0
CA A:GLU73 4.0 34.2 1.0
C A:GLU73 4.0 33.7 1.0
CG A:GLU73 4.0 33.2 1.0
OG A:SER77 4.1 31.7 1.0
CB A:GLU73 4.6 34.3 1.0
O A:GLY72 4.7 37.6 1.0
O A:SER74 4.8 30.6 1.0
C A:SER74 4.9 30.9 1.0

Chlorine binding site 2 out of 9 in 5fkk

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Chlorine binding site 2 out of 9 in the Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:37.5
occ:1.00
 N A:LEU4 3.1 34.1 1.0
NH1 A:ARG3 3.5 52.7 1.0
CD A:ARG3 3.8 49.4 1.0
CB A:LEU4 3.9 30.2 1.0
CA A:LEU4 3.9 32.2 1.0
CA A:ARG3 4.0 39.9 1.0
C A:ARG3 4.0 35.3 1.0
C A:LEU4 4.2 34.7 1.0
CG A:LEU4 4.3 29.3 1.0
N A:ASN5 4.4 35.7 1.0
O A:SER2 4.4 41.7 1.0
CZ A:ARG3 4.5 52.8 1.0
NE A:ARG3 4.6 50.8 1.0
CB A:ARG3 4.7 43.9 1.0
CG A:ARG3 4.8 47.8 1.0
O A:LEU4 4.9 37.4 1.0
CD1 A:LEU4 4.9 29.5 1.0

Chlorine binding site 3 out of 9 in 5fkk

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Chlorine binding site 3 out of 9 in the Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:51.4
occ:1.00
 N A:GLU7 3.1 34.0 1.0
ND2 A:ASN5 3.2 44.8 1.0
CB A:GLU7 3.6 39.8 1.0
N A:ARG6 3.7 34.6 1.0
CB A:ASN5 3.8 38.5 1.0
CB A:ARG6 3.9 37.2 1.0
CA A:GLU7 3.9 36.0 1.0
CG A:ASN5 4.0 41.0 1.0
C A:ARG6 4.1 33.6 1.0
CA A:ARG6 4.1 34.6 1.0
C A:ASN5 4.3 34.7 1.0
CA A:ASN5 4.6 35.8 1.0
OE1 A:GLU7 4.7 50.2 1.0
CG A:GLU7 4.9 42.6 1.0
O A:ASN5 5.0 33.2 1.0

Chlorine binding site 4 out of 9 in 5fkk

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Chlorine binding site 4 out of 9 in the Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:43.8
occ:1.00
 N A:THR27 3.0 31.6 1.0
O A:HOH2015 3.0 37.3 1.0
O A:HOH2029 3.3 41.3 1.0
OG1 A:THR27 3.4 32.6 1.0
CA A:THR26 3.5 33.5 1.0
CB A:THR26 3.6 35.0 1.0
C A:THR26 3.7 32.0 1.0
CB A:LYS48 4.0 32.2 1.0
CG2 A:THR27 4.0 31.2 1.0
CB A:THR27 4.0 31.1 1.0
CA A:THR27 4.1 31.2 1.0
CG2 A:THR26 4.1 37.6 1.0
O A:HOH2017 4.2 48.3 1.0
CD A:LYS48 4.5 33.1 1.0
O A:LEU25 4.7 36.0 1.0
CG A:LYS48 4.7 32.5 1.0
N A:ARG28 4.7 34.0 1.0
N A:THR26 4.8 33.9 1.0
O A:HOH2006 4.8 50.4 1.0
N A:LYS48 4.8 31.3 1.0
OG1 A:THR26 4.8 36.5 1.0
CA A:LYS48 4.8 31.5 1.0
C A:THR27 5.0 31.5 1.0
O A:THR26 5.0 31.9 1.0

Chlorine binding site 5 out of 9 in 5fkk

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Chlorine binding site 5 out of 9 in the Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:34.9
occ:1.00
 OG B:SER74 3.1 25.9 1.0
N B:SER74 3.2 28.7 1.0
CB B:SER77 3.6 25.8 1.0
CB B:SER74 3.6 27.1 1.0
OG B:SER77 4.0 26.9 1.0
CA B:SER74 4.0 27.4 1.0
CA B:GLU73 4.1 30.4 1.0
C B:GLU73 4.1 29.0 1.0
CG B:GLU73 4.2 28.7 1.0
CB B:GLU73 4.8 30.0 1.0
O B:GLY72 4.8 34.7 1.0
O B:SER74 4.9 26.6 1.0
C B:SER74 5.0 26.5 1.0
CA B:SER77 5.0 24.8 1.0

Chlorine binding site 6 out of 9 in 5fkk

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Chlorine binding site 6 out of 9 in the Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:31.7
occ:1.00
 N B:LEU4 3.1 31.6 1.0
NH1 B:ARG3 3.3 42.7 1.0
CB B:LEU4 3.9 29.9 1.0
CA B:LEU4 3.9 30.8 1.0
CA B:ARG3 3.9 34.5 1.0
C B:ARG3 4.0 32.8 1.0
CD B:ARG3 4.1 41.2 1.0
CG B:LEU4 4.3 30.5 1.0
C B:LEU4 4.3 31.8 1.0
CG B:ARG3 4.3 40.5 1.0
N B:ASN5 4.4 31.2 1.0
CZ B:ARG3 4.5 43.4 1.0
O B:SER2 4.5 35.5 1.0
CB B:ARG3 4.7 38.4 1.0
NE B:ARG3 4.8 43.2 1.0
CD1 B:LEU4 5.0 31.8 1.0
N B:ARG3 5.0 33.8 1.0
O B:LEU4 5.0 32.7 1.0

Chlorine binding site 7 out of 9 in 5fkk

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Chlorine binding site 7 out of 9 in the Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl304

b:45.2
occ:1.00
 ND2 B:ASN5 3.2 39.3 1.0
N B:GLU7 3.2 30.4 1.0
N B:ARG6 3.6 31.0 1.0
CB B:ASN5 3.7 34.4 1.0
CB B:GLU7 3.8 35.9 1.0
CB B:ARG6 3.9 35.0 1.0
CG B:ASN5 3.9 37.2 1.0
CA B:ARG6 4.0 32.1 1.0
CA B:GLU7 4.1 32.0 1.0
C B:ARG6 4.1 31.3 1.0
O B:HOH2005 4.1 41.2 1.0
C B:ASN5 4.2 31.8 1.0
CA B:ASN5 4.5 32.7 1.0
O B:HOH2004 4.6 49.0 1.0
O B:ASN5 4.9 31.9 1.0
CG B:ARG6 5.0 37.8 1.0

Chlorine binding site 8 out of 9 in 5fkk

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Chlorine binding site 8 out of 9 in the Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl305

b:54.0
occ:1.00
 O B:HOH2024 3.1 34.6 1.0
O B:HOH2036 3.3 44.2 1.0
N B:THR27 3.3 33.4 1.0
OG1 B:THR27 3.4 34.0 1.0
CA B:THR26 3.7 33.5 1.0
CB B:THR26 3.8 35.2 1.0
CG2 B:THR27 4.0 33.5 1.0
C B:THR26 4.0 33.4 1.0
CB B:LYS48 4.1 33.2 1.0
CB B:THR27 4.1 33.0 1.0
CA B:THR27 4.3 33.1 1.0
CG2 B:THR26 4.4 36.0 1.0
CD B:LYS48 4.4 33.7 1.0
O B:HOH2025 4.7 59.9 1.0
O B:LEU25 4.8 39.3 1.0
CG B:LYS48 4.8 32.9 1.0
N B:LYS48 4.9 34.2 1.0
N B:ARG28 4.9 36.8 1.0
N B:THR26 5.0 34.1 1.0
CA B:LYS48 5.0 32.2 1.0

Chlorine binding site 9 out of 9 in 5fkk

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Chlorine binding site 9 out of 9 in the Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Tetr(D) N82A Mutant in Complex with Anhydrotetracycline and Magnesium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl306

b:39.1
occ:0.50
 O B:HOH2087 3.2 37.1 1.0
O B:HOH2090 3.3 30.0 1.0
CD1 A:LEU169 3.8 27.3 1.0
NE B:ARG118 3.9 41.2 1.0
CG B:ARG118 3.9 33.8 1.0
CG A:LEU169 4.0 26.6 1.0
CD B:ARG118 4.1 37.9 1.0
CD2 A:LEU169 4.2 26.5 1.0
CB B:ARG118 4.6 29.7 1.0

Reference:

S.Werten, J.Schneider, G.J.Palm, W.Hinrichs. Modular Organisation of Inducer Recognition and Allostery in the Tetracycline Repressor Febs J. V. 283 2102 2016.
ISSN: ISSN 1742-464X
PubMed: 27028290
DOI: 10.1111/FEBS.13723
Page generated: Fri Jul 26 07:58:54 2024

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