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Chlorine in PDB 6rgx: Tetr(D) N82A Mutant in Complex with Doxycycline and Magnesium

Protein crystallography data

The structure of Tetr(D) N82A Mutant in Complex with Doxycycline and Magnesium, PDB code: 6rgx was solved by W.Hinrichs, G.J.Palm, L.Berndt, B.Girbardt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.98 / 1.80
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 68.378, 68.378, 180.008, 90.00, 90.00, 90.00
R / Rfree (%) 20.9 / 24.3

Other elements in 6rgx:

The structure of Tetr(D) N82A Mutant in Complex with Doxycycline 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 Doxycycline and Magnesium (pdb code 6rgx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 binding sites of Chlorine where determined in the Tetr(D) N82A Mutant in Complex with Doxycycline and Magnesium, PDB code: 6rgx:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 6rgx

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Chlorine binding site 1 out of 10 in the Tetr(D) N82A Mutant in Complex with Doxycycline 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 Doxycycline and Magnesium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:34.0
occ:1.00
 OG A:SER74 3.0 23.6 1.0
N A:SER74 3.2 23.3 1.0
CB A:SER74 3.5 23.7 1.0
CB A:SER77 3.7 23.1 1.0
CA A:SER74 3.9 22.9 1.0
CA A:GLU73 4.1 26.2 1.0
C A:GLU73 4.1 24.3 1.0
OG A:SER77 4.1 23.0 1.0
CG A:GLU73 4.2 24.9 1.0
CB A:GLU73 4.7 25.8 1.0
O A:GLY72 4.8 30.2 1.0
O A:SER74 4.9 21.6 1.0
C A:SER74 4.9 22.3 1.0

Chlorine binding site 2 out of 10 in 6rgx

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Chlorine binding site 2 out of 10 in the Tetr(D) N82A Mutant in Complex with Doxycycline 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 Doxycycline and Magnesium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:30.2
occ:1.00
 N A:LEU4 3.0 25.9 1.0
NH1 A:ARG3 3.3 39.1 1.0
CA A:ARG3 3.8 30.8 1.0
CB A:LEU4 3.9 23.2 1.0
CA A:LEU4 3.9 24.1 1.0
C A:ARG3 3.9 27.1 1.0
CD A:ARG3 3.9 38.5 1.0
C A:LEU4 4.2 26.2 1.0
CG A:LEU4 4.3 21.4 1.0
N A:ASN5 4.4 26.5 1.0
CZ A:ARG3 4.4 39.7 1.0
O A:SER2 4.4 31.4 1.0
NE A:ARG3 4.6 38.8 1.0
CB A:ARG3 4.7 34.1 1.0
CG A:ARG3 4.9 37.5 1.0
N A:ARG3 4.9 31.6 1.0
CD1 A:LEU4 4.9 20.7 1.0
O A:LEU4 4.9 27.0 1.0

Chlorine binding site 3 out of 10 in 6rgx

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Chlorine binding site 3 out of 10 in the Tetr(D) N82A Mutant in Complex with Doxycycline 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 Doxycycline and Magnesium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:43.2
occ:1.00
 ND2 A:ASN5 3.3 34.8 1.0
N A:GLU7 3.3 28.6 1.0
CB A:GLU7 3.7 33.6 1.0
CB A:ASN5 3.7 29.6 1.0
N A:ARG6 3.8 27.6 1.0
CB A:ARG6 3.9 32.8 1.0
CG A:ASN5 4.0 31.4 1.0
CA A:GLU7 4.1 29.5 1.0
CA A:ARG6 4.2 28.4 1.0
C A:ARG6 4.2 27.2 1.0
C A:ASN5 4.3 27.0 1.0
CA A:ASN5 4.6 27.7 1.0
OE1 A:GLU7 4.8 46.7 1.0

Chlorine binding site 4 out of 10 in 6rgx

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Chlorine binding site 4 out of 10 in the Tetr(D) N82A Mutant in Complex with Doxycycline 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 Doxycycline and Magnesium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:38.2
occ:1.00
 O A:HOH485 2.9 24.3 1.0
O A:HOH486 3.1 32.8 1.0
N A:THR27 3.2 20.9 1.0
OG1 A:THR27 3.5 22.8 1.0
CA A:THR26 3.6 24.7 1.0
CB A:THR26 3.7 25.3 1.0
C A:THR26 3.9 22.2 1.0
CB A:LYS48 3.9 25.4 1.0
CG2 A:THR27 4.0 22.4 1.0
CB A:THR27 4.1 21.7 1.0
O A:HOH447 4.2 36.1 1.0
CA A:THR27 4.2 21.6 1.0
CG2 A:THR26 4.3 27.4 1.0
CD A:LYS48 4.4 26.7 1.0
CG A:LYS48 4.6 25.7 1.0
N A:LYS48 4.8 24.9 1.0
CA A:LYS48 4.8 25.0 1.0
O A:LEU25 4.8 29.0 1.0
OG1 A:THR26 4.9 27.8 1.0
N A:ARG28 4.9 23.9 1.0
N A:THR26 4.9 24.7 1.0
O A:HOH512 5.0 41.7 1.0

Chlorine binding site 5 out of 10 in 6rgx

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Chlorine binding site 5 out of 10 in the Tetr(D) N82A Mutant in Complex with Doxycycline 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 Doxycycline and Magnesium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:57.0
occ:1.00
 O A:HOH495 3.8 25.3 1.0
NH2 A:ARG92 4.0 38.0 1.0
O A:HOH508 4.3 31.6 1.0
NH1 A:ARG92 4.3 37.6 1.0
CZ A:ARG92 4.6 36.5 1.0
OH A:TYR93 4.7 30.3 1.0
O A:HOH423 4.8 26.8 1.0

Chlorine binding site 6 out of 10 in 6rgx

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Chlorine binding site 6 out of 10 in the Tetr(D) N82A Mutant in Complex with Doxycycline 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 Doxycycline and Magnesium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:27.7
occ:1.00
 OG B:SER74 3.1 19.6 1.0
N B:SER74 3.3 22.1 1.0
CB B:SER74 3.6 20.7 1.0
CB B:SER77 3.6 19.4 1.0
OG B:SER77 4.0 20.1 1.0
CA B:GLU73 4.0 23.6 1.0
CA B:SER74 4.1 20.4 1.0
CG B:GLU73 4.1 21.9 1.0
C B:GLU73 4.1 22.9 1.0
O B:HOH499 4.5 47.7 1.0
CB B:GLU73 4.7 23.0 1.0
O B:GLY72 4.8 26.2 1.0
O B:SER74 4.9 18.6 1.0
CA B:SER77 5.0 18.3 1.0

Chlorine binding site 7 out of 10 in 6rgx

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Chlorine binding site 7 out of 10 in the Tetr(D) N82A Mutant in Complex with Doxycycline 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 Doxycycline and Magnesium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl304

b:23.8
occ:1.00
 N B:LEU4 3.1 23.6 1.0
NH1 B:ARG3 3.3 34.1 1.0
CA B:ARG3 3.9 25.5 1.0
CB B:LEU4 3.9 21.3 1.0
CA B:LEU4 3.9 22.0 1.0
C B:ARG3 4.0 24.1 1.0
CD B:ARG3 4.2 33.1 1.0
CG B:ARG3 4.3 32.1 1.0
CG B:LEU4 4.3 20.8 1.0
C B:LEU4 4.3 23.0 1.0
N B:ASN5 4.4 23.3 1.0
O B:HOH427 4.4 47.2 1.0
CZ B:ARG3 4.5 34.4 1.0
O B:SER2 4.5 24.1 1.0
CB B:ARG3 4.7 28.8 1.0
NE B:ARG3 4.9 35.1 1.0
CD1 B:LEU4 4.9 20.4 1.0

Chlorine binding site 8 out of 10 in 6rgx

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Chlorine binding site 8 out of 10 in the Tetr(D) N82A Mutant in Complex with Doxycycline 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 Doxycycline and Magnesium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl305

b:35.4
occ:1.00
 O B:HOH541 3.1 56.1 1.0
ND2 B:ASN5 3.2 28.8 1.0
N B:GLU7 3.3 23.6 1.0
CB B:ASN5 3.7 25.5 1.0
CB B:GLU7 3.7 28.9 1.0
N B:ARG6 3.7 23.2 1.0
CG B:ASN5 3.9 28.0 1.0
CB B:ARG6 4.0 27.0 1.0
CA B:GLU7 4.1 24.9 1.0
CA B:ARG6 4.2 24.6 1.0
C B:ARG6 4.2 22.8 1.0
C B:ASN5 4.2 23.0 1.0
O B:HOH501 4.3 29.0 1.0
CA B:ASN5 4.5 23.8 1.0
OE1 B:GLU7 4.9 41.6 1.0
O B:ASN5 5.0 20.9 1.0

Chlorine binding site 9 out of 10 in 6rgx

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Chlorine binding site 9 out of 10 in the Tetr(D) N82A Mutant in Complex with Doxycycline 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 Doxycycline and Magnesium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl306

b:41.0
occ:1.00
 O B:HOH514 3.1 24.9 1.0
N B:THR27 3.2 23.7 1.0
O B:HOH512 3.4 32.9 1.0
OG1 B:THR27 3.5 23.6 1.0
CA B:THR26 3.6 24.4 1.0
O B:HOH437 3.7 47.0 1.0
CB B:THR26 3.7 24.7 1.0
C B:THR26 3.9 23.8 1.0
CG2 B:THR27 4.0 25.3 1.0
CB B:LYS48 4.0 24.7 1.0
CB B:THR27 4.1 24.4 1.0
CA B:THR27 4.3 23.5 1.0
CD B:LYS48 4.3 25.4 1.0
CG2 B:THR26 4.4 25.2 1.0
CG B:LYS48 4.7 24.8 1.0
O B:LEU25 4.8 29.4 1.0
OG1 B:THR26 4.9 25.1 1.0
N B:ARG28 4.9 25.1 1.0
N B:LYS48 4.9 24.9 1.0
CA B:LYS48 4.9 24.6 1.0
N B:THR26 4.9 24.6 1.0

Chlorine binding site 10 out of 10 in 6rgx

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Chlorine binding site 10 out of 10 in the Tetr(D) N82A Mutant in Complex with Doxycycline and Magnesium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Tetr(D) N82A Mutant in Complex with Doxycycline and Magnesium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl307

b:30.9
occ:0.50
 O B:HOH449 3.1 30.9 1.0
O B:HOH482 3.2 24.7 1.0
CD1 A:LEU169 3.8 21.7 1.0
CG B:ARG118 3.9 28.2 1.0
NE B:ARG118 4.0 35.0 1.0
CG A:LEU169 4.1 21.1 1.0
CD B:ARG118 4.1 32.7 1.0
CD2 A:LEU169 4.2 21.2 1.0
CB B:ARG118 4.6 25.3 1.0

Reference:

W.Hinrichs, G.J.Palm, L.Berndt, B.Girbardt. Tetr(D) N82A Mutant in Complex with Doxycycline and Magnesium To Be Published.
Page generated: Mon Jul 29 14:28:59 2024

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