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Magnesium in PDB 3zxr: Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.:
6.3.1.2;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate., PDB code: 3zxr was solved by M.T.Nilsson, S.L.Mowbray, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.95 / 2.15
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 133.260, 227.470, 200.590, 90.00, 90.00, 90.00
R / Rfree (%) 22.5 / 24.5

Other elements in 3zxr:

The structure of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. also contains other interesting chemical elements:

Chlorine (Cl) 6 atoms

Magnesium Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Magnesium atom in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. (pdb code 3zxr). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 18 binding sites of Magnesium where determined in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate., PDB code: 3zxr:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Magnesium binding site 1 out of 18 in 3zxr

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Magnesium binding site 1 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg502

b:33.8
occ:1.00
 OE1 A:GLU227 1.9 29.6 1.0
O A:HOH2091 2.0 26.2 1.0
OE2 A:GLU219 2.1 26.2 1.0
O2A A:P3S505 2.1 26.6 1.0
OE2 A:GLU135 2.2 25.5 1.0
NE A:P3S505 2.5 27.1 1.0
PA A:P3S505 2.9 26.8 1.0
CD A:GLU227 3.0 29.8 1.0
CD A:GLU219 3.0 26.8 1.0
CD A:GLU135 3.2 27.8 1.0
OE2 A:GLU227 3.5 29.6 1.0
SD A:P3S505 3.6 27.8 1.0
MG A:MG504 3.6 27.4 1.0
CG A:GLU135 3.7 27.6 1.0
CG A:GLU219 3.7 26.8 1.0
O3A A:P3S505 3.8 25.9 1.0
OE1 A:GLU219 3.9 26.2 1.0
CE A:P3S505 4.0 27.1 1.0
O1A A:P3S505 4.0 25.6 1.0
CG A:P3S505 4.0 28.4 1.0
OE1 A:GLU133 4.1 32.5 1.0
OE1 A:GLU135 4.2 28.1 1.0
CG A:GLU227 4.3 28.1 1.0
O A:HOH2168 4.3 22.1 1.0
CB A:P3S505 4.4 28.6 1.0
CE1 A:HIS276 4.4 28.2 1.0
CE1 A:HIS217 4.5 27.1 1.0
CB A:GLU227 4.5 28.2 1.0
O A:HOH2090 4.5 36.5 1.0
ND1 A:HIS276 4.8 28.0 1.0
OE A:P3S505 4.8 27.7 1.0
NE2 A:HIS217 4.9 25.9 1.0
O A:HOH2136 5.0 26.9 1.0

Magnesium binding site 2 out of 18 in 3zxr

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Magnesium binding site 2 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg503

b:28.1
occ:1.00
 O2 A:PO4506 1.8 35.5 1.0
O3A A:P3S505 1.9 25.9 1.0
OE2 A:GLU366 2.1 31.9 1.0
OE2 A:GLU133 2.3 34.2 1.0
OE1 A:GLU133 2.4 32.5 1.0
ND1 A:HIS276 2.5 28.0 1.0
CD A:GLU133 2.6 32.4 1.0
P A:PO4506 3.0 36.5 1.0
O3 A:PO4506 3.2 35.6 1.0
PA A:P3S505 3.3 26.8 1.0
CE1 A:HIS276 3.3 28.2 1.0
CD A:GLU366 3.4 32.2 1.0
CG A:HIS276 3.5 30.3 1.0
MG A:MG504 3.5 27.4 1.0
NH1 A:ARG368 3.8 27.9 1.0
CB A:HIS276 3.8 30.6 1.0
O4 A:PO4506 3.8 37.5 1.0
NH1 A:ARG352 3.9 31.1 1.0
O2A A:P3S505 3.9 26.6 1.0
O A:HOH2091 3.9 26.2 1.0
NE2 A:HIS278 3.9 35.6 1.0
O1 A:PO4506 4.0 36.9 1.0
OE1 A:GLU366 4.1 32.3 1.0
CG A:GLU133 4.1 31.8 1.0
O1A A:P3S505 4.2 25.6 1.0
NE A:P3S505 4.3 27.1 1.0
CG A:GLU366 4.4 32.9 1.0
NE2 A:HIS276 4.4 28.0 1.0
O A:HOH2092 4.5 22.6 1.0
CD2 A:HIS276 4.6 29.2 1.0
CE1 A:HIS278 4.8 35.6 1.0
CB A:GLU133 4.8 31.6 1.0
NH2 A:ARG347 4.8 29.3 1.0
CD2 A:HIS278 4.8 35.1 1.0
CZ A:ARG368 4.8 29.2 1.0

Magnesium binding site 3 out of 18 in 3zxr

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Magnesium binding site 3 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg504

b:27.4
occ:1.00
 OE1 A:GLU133 1.8 32.5 1.0
O A:HOH2092 2.0 22.6 1.0
O A:HOH2168 2.1 22.1 1.0
OE2 A:GLU227 2.1 29.6 1.0
O2A A:P3S505 2.1 26.6 1.0
O3 A:PO4506 2.2 35.6 1.0
CD A:GLU133 3.0 32.4 1.0
CD A:GLU227 3.1 29.8 1.0
PA A:P3S505 3.2 26.8 1.0
P A:PO4506 3.3 36.5 1.0
O A:HOH2091 3.3 26.2 1.0
OE1 A:GLU227 3.3 29.6 1.0
O3A A:P3S505 3.3 25.9 1.0
MG A:MG503 3.5 28.1 1.0
MG A:MG502 3.6 33.8 1.0
O4 A:PO4506 3.7 37.5 1.0
CG A:GLU133 3.7 31.8 1.0
O2 A:PO4506 3.8 35.5 1.0
OE2 A:GLU133 3.9 34.2 1.0
O A:HOH2136 4.0 26.9 1.0
O1A A:P3S505 4.0 25.6 1.0
OD1 A:ASN229 4.1 32.8 1.0
CB A:GLU133 4.2 31.6 1.0
NZ A:LYS215 4.4 38.8 1.0
NE A:P3S505 4.4 27.1 1.0
CG A:GLU227 4.4 28.1 1.0
ND2 A:ASN229 4.5 30.6 1.0
NE2 A:HIS217 4.5 25.9 1.0
O1 A:PO4506 4.5 36.9 1.0
O A:HOH2169 4.7 25.7 1.0
CG A:ASN229 4.8 31.4 1.0
ND1 A:HIS276 4.9 28.0 1.0
OE2 A:GLU219 5.0 26.2 1.0

Magnesium binding site 4 out of 18 in 3zxr

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Magnesium binding site 4 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg502

b:33.9
occ:1.00
 O B:HOH2089 2.0 26.5 1.0
OE1 B:GLU227 2.0 29.1 1.0
O2A B:P3S505 2.0 26.3 1.0
OE2 B:GLU219 2.1 26.4 1.0
NE B:P3S505 2.2 27.0 1.0
OE2 B:GLU135 2.3 25.9 1.0
PA B:P3S505 2.7 26.3 1.0
CD B:GLU219 3.1 26.8 1.0
CD B:GLU227 3.1 30.0 1.0
CD B:GLU135 3.3 27.9 1.0
SD B:P3S505 3.3 28.3 1.0
MG B:MG504 3.5 27.5 1.0
OE2 B:GLU227 3.6 29.4 1.0
O3A B:P3S505 3.7 25.9 1.0
CE B:P3S505 3.8 27.1 1.0
O1A B:P3S505 3.8 25.6 1.0
OE1 B:GLU219 3.8 26.1 1.0
CG B:GLU219 3.9 26.8 1.0
CG B:GLU135 3.9 27.4 1.0
CG B:P3S505 3.9 28.4 1.0
OE1 B:GLU133 4.0 32.6 1.0
CB B:P3S505 4.3 28.9 1.0
OE1 B:GLU135 4.3 28.0 1.0
CE1 B:HIS276 4.3 28.2 1.0
O B:HOH2152 4.3 21.3 1.0
CG B:GLU227 4.4 28.0 1.0
OE B:P3S505 4.6 28.3 1.0
CE1 B:HIS217 4.6 27.0 1.0
CB B:GLU227 4.6 28.0 1.0
O B:HOH2087 4.7 36.6 1.0
ND1 B:HIS276 4.7 28.4 1.0
MG B:MG503 4.9 27.7 1.0
O B:HOH2130 4.9 26.8 1.0
O3 B:PO4506 4.9 35.4 1.0
NE2 B:HIS217 4.9 25.8 1.0

Magnesium binding site 5 out of 18 in 3zxr

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Magnesium binding site 5 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg503

b:27.7
occ:1.00
 O3A B:P3S505 2.0 25.9 1.0
O2 B:PO4506 2.0 35.4 1.0
OE2 B:GLU133 2.0 34.0 1.0
OE2 B:GLU366 2.1 31.6 1.0
OE1 B:GLU133 2.3 32.6 1.0
ND1 B:HIS276 2.3 28.4 1.0
CD B:GLU133 2.5 32.5 1.0
P B:PO4506 3.2 37.1 1.0
CE1 B:HIS276 3.2 28.2 1.0
PA B:P3S505 3.3 26.3 1.0
CG B:HIS276 3.3 30.1 1.0
CD B:GLU366 3.4 32.3 1.0
O3 B:PO4506 3.4 35.4 1.0
MG B:MG504 3.6 27.5 1.0
CB B:HIS276 3.7 30.4 1.0
O2A B:P3S505 3.7 26.3 1.0
O B:HOH2089 3.8 26.5 1.0
NH1 B:ARG368 3.8 28.0 1.0
NE2 B:HIS278 3.8 35.1 1.0
CG B:GLU133 4.0 31.8 1.0
O4 B:PO4506 4.0 37.6 1.0
NH1 B:ARG352 4.0 31.1 1.0
OE1 B:GLU366 4.2 32.6 1.0
O1A B:P3S505 4.3 25.6 1.0
O1 B:PO4506 4.3 36.9 1.0
NE2 B:HIS276 4.3 28.0 1.0
NE B:P3S505 4.3 27.0 1.0
CG B:GLU366 4.4 32.9 1.0
CD2 B:HIS276 4.4 29.1 1.0
O B:HOH2088 4.6 22.6 1.0
CB B:GLU133 4.6 31.6 1.0
CD2 B:HIS278 4.7 35.2 1.0
CE1 B:HIS278 4.8 35.6 1.0
MG B:MG502 4.9 33.9 1.0
CZ B:ARG368 4.9 29.2 1.0

Magnesium binding site 6 out of 18 in 3zxr

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Magnesium binding site 6 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg504

b:27.5
occ:1.00
 O2A B:P3S505 1.9 26.3 1.0
OE1 B:GLU133 2.0 32.6 1.0
O3 B:PO4506 2.1 35.4 1.0
O B:HOH2152 2.1 21.3 1.0
OE2 B:GLU227 2.2 29.4 1.0
O B:HOH2088 2.3 22.6 1.0
PA B:P3S505 3.1 26.3 1.0
CD B:GLU227 3.1 30.0 1.0
CD B:GLU133 3.1 32.5 1.0
P B:PO4506 3.3 37.1 1.0
OE1 B:GLU227 3.3 29.1 1.0
O B:HOH2089 3.3 26.5 1.0
O3A B:P3S505 3.4 25.9 1.0
MG B:MG502 3.5 33.9 1.0
MG B:MG503 3.6 27.7 1.0
O4 B:PO4506 3.7 37.6 1.0
O2 B:PO4506 3.8 35.4 1.0
O B:HOH2130 3.9 26.8 1.0
CG B:GLU133 3.9 31.8 1.0
O1A B:P3S505 3.9 25.6 1.0
OE2 B:GLU133 4.0 34.0 1.0
OD1 B:ASN229 4.2 32.3 1.0
NZ B:LYS215 4.3 38.9 1.0
NE B:P3S505 4.3 27.0 1.0
CB B:GLU133 4.4 31.6 1.0
CG B:GLU227 4.5 28.0 1.0
O1 B:PO4506 4.5 36.9 1.0
NE2 B:HIS217 4.5 25.8 1.0
ND2 B:ASN229 4.7 30.6 1.0
O B:HOH2202 4.7 25.5 1.0
OE2 B:GLU219 4.8 26.4 1.0
CG B:ASN229 4.9 31.2 1.0
ND1 B:HIS276 5.0 28.4 1.0

Magnesium binding site 7 out of 18 in 3zxr

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Magnesium binding site 7 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 7 of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg502

b:34.1
occ:1.00
 OE2 C:GLU219 2.0 26.0 1.0
OE2 C:GLU135 2.0 26.2 1.0
O C:HOH2090 2.1 26.6 1.0
OE1 C:GLU227 2.1 29.5 1.0
O2A C:P3S505 2.2 26.7 1.0
NE C:P3S505 2.3 26.8 1.0
PA C:P3S505 2.9 26.7 1.0
CD C:GLU219 2.9 27.1 1.0
CD C:GLU135 3.1 28.2 1.0
CD C:GLU227 3.2 29.9 1.0
SD C:P3S505 3.4 28.0 1.0
MG C:MG504 3.6 26.9 1.0
CG C:GLU135 3.7 27.5 1.0
OE1 C:GLU219 3.7 26.5 1.0
CG C:GLU219 3.7 26.8 1.0
OE2 C:GLU227 3.8 29.9 1.0
O3A C:P3S505 3.8 25.7 1.0
CE C:P3S505 3.8 27.5 1.0
CG C:P3S505 3.9 28.2 1.0
O1A C:P3S505 4.0 25.6 1.0
OE1 C:GLU135 4.1 28.1 1.0
OE1 C:GLU133 4.1 32.2 1.0
CB C:P3S505 4.2 28.6 1.0
CE1 C:HIS276 4.4 28.1 1.0
CG C:GLU227 4.4 28.1 1.0
O C:HOH2154 4.5 21.0 1.0
CE1 C:HIS217 4.6 27.1 1.0
O C:HOH2088 4.6 36.4 1.0
OE C:P3S505 4.6 27.8 1.0
CB C:GLU227 4.6 28.2 1.0
ND1 C:HIS276 4.8 27.9 1.0
O C:HOH2131 4.9 26.9 1.0
N C:P3S505 5.0 28.9 1.0

Magnesium binding site 8 out of 18 in 3zxr

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Magnesium binding site 8 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 8 of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg503

b:27.7
occ:1.00
 O2 C:PO4506 1.9 35.2 1.0
O3A C:P3S505 1.9 25.7 1.0
OE2 C:GLU133 2.1 33.6 1.0
OE2 C:GLU366 2.2 31.6 1.0
OE1 C:GLU133 2.2 32.2 1.0
ND1 C:HIS276 2.4 27.9 1.0
CD C:GLU133 2.5 32.3 1.0
P C:PO4506 3.1 36.6 1.0
CE1 C:HIS276 3.3 28.1 1.0
PA C:P3S505 3.3 26.7 1.0
O3 C:PO4506 3.4 35.5 1.0
CG C:HIS276 3.4 30.2 1.0
CD C:GLU366 3.4 32.0 1.0
MG C:MG504 3.6 26.9 1.0
CB C:HIS276 3.7 30.4 1.0
NH1 C:ARG368 3.8 27.8 1.0
O2A C:P3S505 3.8 26.7 1.0
O C:HOH2090 3.8 26.6 1.0
NE2 C:HIS278 3.9 35.4 1.0
O4 C:PO4506 3.9 37.5 1.0
NH1 C:ARG352 4.0 31.3 1.0
CG C:GLU133 4.0 31.7 1.0
OE1 C:GLU366 4.1 32.1 1.0
O1 C:PO4506 4.2 37.2 1.0
O1A C:P3S505 4.3 25.6 1.0
NE C:P3S505 4.3 26.8 1.0
CG C:GLU366 4.4 32.8 1.0
NE2 C:HIS276 4.4 28.2 1.0
CD2 C:HIS276 4.5 29.0 1.0
O C:HOH2089 4.6 22.5 1.0
CB C:GLU133 4.6 31.5 1.0
CD2 C:HIS278 4.8 35.4 1.0
CE1 C:HIS278 4.8 35.4 1.0
CZ C:ARG368 4.9 29.2 1.0
NH2 C:ARG347 5.0 29.4 1.0

Magnesium binding site 9 out of 18 in 3zxr

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Magnesium binding site 9 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 9 of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg504

b:26.9
occ:1.00
 O2A C:P3S505 1.9 26.7 1.0
O3 C:PO4506 2.0 35.5 1.0
OE1 C:GLU133 2.0 32.2 1.0
O C:HOH2154 2.0 21.0 1.0
O C:HOH2089 2.2 22.5 1.0
OE2 C:GLU227 2.3 29.9 1.0
PA C:P3S505 3.0 26.7 1.0
CD C:GLU133 3.2 32.3 1.0
CD C:GLU227 3.2 29.9 1.0
P C:PO4506 3.2 36.6 1.0
OE1 C:GLU227 3.3 29.5 1.0
O C:HOH2090 3.3 26.6 1.0
O3A C:P3S505 3.3 25.7 1.0
MG C:MG503 3.6 27.7 1.0
MG C:MG502 3.6 34.1 1.0
O C:HOH2131 3.7 26.9 1.0
O4 C:PO4506 3.7 37.5 1.0
O2 C:PO4506 3.8 35.2 1.0
O1A C:P3S505 3.9 25.6 1.0
CG C:GLU133 3.9 31.7 1.0
OE2 C:GLU133 4.1 33.6 1.0
NE C:P3S505 4.3 26.8 1.0
OD1 C:ASN229 4.3 32.5 1.0
NZ C:LYS215 4.3 38.8 1.0
O1 C:PO4506 4.4 37.2 1.0
CB C:GLU133 4.5 31.5 1.0
NE2 C:HIS217 4.5 26.1 1.0
CG C:GLU227 4.6 28.1 1.0
O C:HOH2153 4.7 26.0 1.0
ND2 C:ASN229 4.8 30.7 1.0
OE2 C:GLU219 4.8 26.0 1.0
ND1 C:HIS276 4.9 27.9 1.0
CG C:ASN229 5.0 31.2 1.0

Magnesium binding site 10 out of 18 in 3zxr

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Magnesium binding site 10 out of 18 in the Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 10 of Crystal Structure of Mycobacterium Tuberculosis Glutamine Synthetase in Complex with Tri-Substituted Imidazole Inhibitor (3-(2-Tert-Butyl- 5-(Pyridin-4-Yl)-1H-Imidazol-4-Yl)Quinoline) and L-Methionine-S- Sulfoximine Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg502

b:33.6
occ:1.00
 O D:HOH2087 1.9 26.9 1.0
OE1 D:GLU227 2.0 29.4 1.0
OE2 D:GLU135 2.1 25.8 1.0
O2A D:P3S505 2.2 26.5 1.0
OE2 D:GLU219 2.2 25.9 1.0
NE D:P3S505 2.3 27.1 1.0
PA D:P3S505 2.8 27.1 1.0
CD D:GLU135 3.1 28.2 1.0
CD D:GLU227 3.1 29.8 1.0
CD D:GLU219 3.1 26.8 1.0
SD D:P3S505 3.4 27.6 1.0
OE2 D:GLU227 3.7 29.6 1.0
MG D:MG504 3.7 27.4 1.0
CG D:GLU135 3.7 27.6 1.0
O3A D:P3S505 3.8 25.9 1.0
CG D:GLU219 3.9 26.7 1.0
CE D:P3S505 3.9 27.0 1.0
CG D:P3S505 4.0 28.4 1.0
OE1 D:GLU219 4.0 25.9 1.0
OE1 D:GLU133 4.0 32.1 1.0
O1A D:P3S505 4.0 25.8 1.0
OE1 D:GLU135 4.1 27.8 1.0
CB D:P3S505 4.2 28.6 1.0
CE1 D:HIS276 4.3 28.1 1.0
O D:HOH2152 4.3 21.1 1.0
CG D:GLU227 4.4 28.2 1.0
O D:HOH2086 4.5 36.5 1.0
CE1 D:HIS217 4.6 27.1 1.0
CB D:GLU227 4.6 28.1 1.0
OE D:P3S505 4.6 28.1 1.0
ND1 D:HIS276 4.7 28.3 1.0
MG D:MG503 5.0 28.4 1.0

Reference:

J.Gising, M.T.Nilsson, L.R.Odell, S.Yahiaoui, M.Lindh, H.Iyer, A.M.Sinha, B.R.Srinivasa, M.Larhed, S.L.Mowbray, A.Karlen. Trisubstituted Imidazoles As Mycobacterium Tuberculosis Glutamine Synthetase Inhibitors. J.Med.Chem. V. 55 2894 2012.
ISSN: ISSN 0022-2623
PubMed: 22369127
DOI: 10.1021/JM201212H
Page generated: Mon Aug 11 05:24:00 2025

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