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Magnesium in PDB 7pcl: Burg (Holo) in Complex with 2-Hydroxy-2-(Hydroxy(Isopropyl)Amino) Acetate (11): Biosynthesis of Cyclopropanolrings in Bacterial Toxins

Enzymatic activity of Burg (Holo) in Complex with 2-Hydroxy-2-(Hydroxy(Isopropyl)Amino) Acetate (11): Biosynthesis of Cyclopropanolrings in Bacterial Toxins

All present enzymatic activity of Burg (Holo) in Complex with 2-Hydroxy-2-(Hydroxy(Isopropyl)Amino) Acetate (11): Biosynthesis of Cyclopropanolrings in Bacterial Toxins:
1.1.1.86;

Protein crystallography data

The structure of Burg (Holo) in Complex with 2-Hydroxy-2-(Hydroxy(Isopropyl)Amino) Acetate (11): Biosynthesis of Cyclopropanolrings in Bacterial Toxins, PDB code: 7pcl was solved by F.Trottmann, K.Ishida, M.Ishida, H.Kries, M.Groll, C.Hertweck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 75.71, 84.04, 101.83, 90, 90, 90
R / Rfree (%) 18.8 / 21.8

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Burg (Holo) in Complex with 2-Hydroxy-2-(Hydroxy(Isopropyl)Amino) Acetate (11): Biosynthesis of Cyclopropanolrings in Bacterial Toxins (pdb code 7pcl). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Burg (Holo) in Complex with 2-Hydroxy-2-(Hydroxy(Isopropyl)Amino) Acetate (11): Biosynthesis of Cyclopropanolrings in Bacterial Toxins, PDB code: 7pcl:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 7pcl

Go back to Magnesium Binding Sites List in 7pcl
Magnesium binding site 1 out of 4 in the Burg (Holo) in Complex with 2-Hydroxy-2-(Hydroxy(Isopropyl)Amino) Acetate (11): Biosynthesis of Cyclopropanolrings in Bacterial Toxins


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Burg (Holo) in Complex with 2-Hydroxy-2-(Hydroxy(Isopropyl)Amino) Acetate (11): Biosynthesis of Cyclopropanolrings in Bacterial Toxins within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:22.5
occ:1.00
 O7 A:76I804 1.9 29.6 1.0
OD1 A:ASP191 2.0 19.8 1.0
O B:HOH918 2.1 24.7 1.0
O6 A:76I804 2.1 23.5 1.0
O A:HOH941 2.1 17.6 1.0
O A:HOH914 2.1 23.1 1.0
N5 A:76I804 2.9 28.4 1.0
C3 A:76I804 3.0 25.7 1.0
CG A:ASP191 3.0 20.6 1.0
OD2 A:ASP191 3.4 21.2 1.0
NH2 A:ARG131 3.8 18.7 1.0
MG A:MG803 3.9 19.9 1.0
OE1 B:GLU232 3.9 22.4 1.0
OE2 A:GLU195 3.9 20.9 1.0
C8 A:76I804 4.1 28.9 1.0
OE1 A:GLN194 4.1 19.6 1.0
OE2 B:GLU232 4.1 21.2 1.0
C10 A:76I804 4.2 29.0 1.0
O A:HOH955 4.2 13.8 1.0
C1 A:76I804 4.3 24.8 1.0
CZ A:ARG131 4.4 18.8 1.0
CB A:ASP191 4.4 20.0 1.0
OE1 B:GLU226 4.4 23.4 1.0
CD B:GLU232 4.4 21.1 1.0
O A:PRO130 4.5 19.9 1.0
C4N A:NAD801 4.5 21.4 1.0
C5N A:NAD801 4.5 20.9 1.0
O A:HOH947 4.6 19.2 1.0
O2 A:76I804 4.7 25.2 1.0
CA A:ASP191 4.8 19.4 1.0
NH1 A:ARG131 4.8 18.8 1.0
CD A:GLN194 4.9 19.3 1.0
CD A:GLU195 5.0 20.0 1.0
NE A:ARG131 5.0 19.0 1.0

Magnesium binding site 2 out of 4 in 7pcl

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Magnesium binding site 2 out of 4 in the Burg (Holo) in Complex with 2-Hydroxy-2-(Hydroxy(Isopropyl)Amino) Acetate (11): Biosynthesis of Cyclopropanolrings in Bacterial Toxins


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Burg (Holo) in Complex with 2-Hydroxy-2-(Hydroxy(Isopropyl)Amino) Acetate (11): Biosynthesis of Cyclopropanolrings in Bacterial Toxins within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg803

b:19.9
occ:1.00
 OD2 A:ASP191 1.9 21.2 1.0
O A:HOH947 2.1 19.2 1.0
O2 A:76I804 2.1 25.2 1.0
O6 A:76I804 2.1 23.5 1.0
O A:HOH948 2.2 16.4 1.0
OE2 A:GLU195 2.2 20.9 1.0
C1 A:76I804 2.9 24.8 1.0
C3 A:76I804 3.0 25.7 1.0
CG A:ASP191 3.1 20.6 1.0
CD A:GLU195 3.2 20.0 1.0
OE1 A:GLU195 3.5 20.4 1.0
OD1 A:ASP191 3.6 19.8 1.0
MG A:MG802 3.9 22.5 1.0
O A:HOH914 3.9 23.1 1.0
O A:HOH955 4.0 13.8 1.0
O3 A:76I804 4.1 24.0 1.0
NE2 A:HIS108 4.1 20.5 1.0
O2D A:NAD801 4.2 18.4 1.0
CE1 A:HIS108 4.2 20.5 1.0
N5 A:76I804 4.3 28.4 1.0
CD2 A:HIS108 4.3 20.1 1.0
OG B:SER254 4.3 19.2 1.0
CB A:ASP191 4.3 20.0 1.0
ND1 A:HIS108 4.3 20.4 1.0
CG A:HIS108 4.4 20.2 1.0
CG A:GLU195 4.5 19.3 1.0
O A:HOH941 4.6 17.6 1.0
O7 A:76I804 4.7 29.6 1.0
CB B:CYS257 4.8 21.5 1.0
C6N A:NAD801 4.8 20.4 1.0
N1N A:NAD801 4.9 19.8 1.0
C8 A:76I804 4.9 28.9 1.0

Magnesium binding site 3 out of 4 in 7pcl

Go back to Magnesium Binding Sites List in 7pcl
Magnesium binding site 3 out of 4 in the Burg (Holo) in Complex with 2-Hydroxy-2-(Hydroxy(Isopropyl)Amino) Acetate (11): Biosynthesis of Cyclopropanolrings in Bacterial Toxins


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Burg (Holo) in Complex with 2-Hydroxy-2-(Hydroxy(Isopropyl)Amino) Acetate (11): Biosynthesis of Cyclopropanolrings in Bacterial Toxins within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:20.8
occ:1.00
 O7 A:76I805 1.9 28.0 1.0
OD1 B:ASP191 2.1 19.6 1.0
O B:HOH936 2.1 14.7 1.0
O A:HOH906 2.1 18.0 1.0
O A:HOH902 2.1 26.5 1.0
O6 A:76I805 2.2 23.4 1.0
N5 A:76I805 2.9 26.6 1.0
C3 A:76I805 3.0 24.7 1.0
CG B:ASP191 3.1 20.1 1.0
OD2 B:ASP191 3.4 20.5 1.0
MG B:MG803 3.9 20.2 1.0
NH2 B:ARG131 3.9 19.4 1.0
OE1 A:GLU232 3.9 22.0 1.0
OE2 B:GLU195 4.0 20.2 1.0
C8 A:76I805 4.1 27.3 1.0
C10 A:76I805 4.1 27.1 1.0
OE2 A:GLU232 4.1 19.8 1.0
OE1 B:GLN194 4.2 19.9 1.0
O B:HOH954 4.2 14.9 1.0
CB B:ASP191 4.4 19.8 1.0
C1 A:76I805 4.4 23.7 1.0
CZ B:ARG131 4.4 18.8 1.0
CD A:GLU232 4.4 20.2 1.0
O B:PRO130 4.5 18.1 1.0
OE1 A:GLU226 4.5 21.8 1.0
O B:HOH949 4.5 15.7 1.0
C4N B:NAD801 4.5 21.0 1.0
C5N B:NAD801 4.5 20.7 1.0
CA B:ASP191 4.8 19.4 1.0
O2 A:76I805 4.8 23.6 1.0
NH1 B:ARG131 4.9 18.3 1.0
CD B:GLN194 4.9 19.6 1.0
NE B:ARG131 5.0 18.4 1.0
CD B:GLU195 5.0 20.5 1.0

Magnesium binding site 4 out of 4 in 7pcl

Go back to Magnesium Binding Sites List in 7pcl
Magnesium binding site 4 out of 4 in the Burg (Holo) in Complex with 2-Hydroxy-2-(Hydroxy(Isopropyl)Amino) Acetate (11): Biosynthesis of Cyclopropanolrings in Bacterial Toxins


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Burg (Holo) in Complex with 2-Hydroxy-2-(Hydroxy(Isopropyl)Amino) Acetate (11): Biosynthesis of Cyclopropanolrings in Bacterial Toxins within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg803

b:20.2
occ:1.00
 OD2 B:ASP191 1.9 20.5 1.0
O6 A:76I805 2.0 23.4 1.0
O B:HOH949 2.0 15.7 1.0
O B:HOH950 2.1 20.8 1.0
O2 A:76I805 2.1 23.6 1.0
OE2 B:GLU195 2.2 20.2 1.0
C1 A:76I805 2.8 23.7 1.0
C3 A:76I805 2.9 24.7 1.0
CG B:ASP191 3.1 20.1 1.0
CD B:GLU195 3.2 20.5 1.0
OE1 B:GLU195 3.6 21.5 1.0
OD1 B:ASP191 3.6 19.6 1.0
MG B:MG802 3.9 20.8 1.0
O A:HOH902 4.0 26.5 1.0
O B:HOH954 4.0 14.9 1.0
O3 A:76I805 4.1 21.9 1.0
N5 A:76I805 4.2 26.6 1.0
NE2 B:HIS108 4.2 18.9 1.0
O2D B:NAD801 4.2 18.6 1.0
OG A:SER254 4.2 19.5 1.0
CB B:ASP191 4.3 19.8 1.0
CD2 B:HIS108 4.3 18.9 1.0
CE1 B:HIS108 4.3 19.7 1.0
ND1 B:HIS108 4.5 20.1 1.0
CG B:HIS108 4.5 19.4 1.0
O B:HOH936 4.5 14.7 1.0
O7 A:76I805 4.6 28.0 1.0
CG B:GLU195 4.6 20.1 1.0
CB A:CYS257 4.7 22.3 1.0
C6N B:NAD801 4.8 20.0 1.0
C8 A:76I805 4.8 27.3 1.0
N1N B:NAD801 4.9 18.9 1.0

Reference:

F.Trottmann, K.Ishida, M.Ishida-Ito, H.Kries, M.Groll, C.Hertweck. Pathogenic Bacteria Remodel Central Metabolic Enzyme to Build A Cyclopropanol Warhead. Nat.Chem. V. 14 884 2022.
ISSN: ESSN 1755-4349
PubMed: 35906404
DOI: 10.1038/S41557-022-01005-Z
Page generated: Thu Oct 3 04:07:56 2024

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