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Magnesium in PDB 7pct: Burg E232Q Mutant (Holo) in Complex with Enol-Oxalacetate (15): Biosynthesis of Cyclopropanol Rings in Bacterial Toxins

Enzymatic activity of Burg E232Q Mutant (Holo) in Complex with Enol-Oxalacetate (15): Biosynthesis of Cyclopropanol Rings in Bacterial Toxins

All present enzymatic activity of Burg E232Q Mutant (Holo) in Complex with Enol-Oxalacetate (15): Biosynthesis of Cyclopropanol Rings in Bacterial Toxins:
1.1.1.86;

Protein crystallography data

The structure of Burg E232Q Mutant (Holo) in Complex with Enol-Oxalacetate (15): Biosynthesis of Cyclopropanol Rings in Bacterial Toxins, PDB code: 7pct 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 / 1.35
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.29, 76.03, 78.23, 90, 106.14, 90
R / Rfree (%) 15.6 / 18

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Burg E232Q Mutant (Holo) in Complex with Enol-Oxalacetate (15): Biosynthesis of Cyclopropanol Rings in Bacterial Toxins (pdb code 7pct). 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 E232Q Mutant (Holo) in Complex with Enol-Oxalacetate (15): Biosynthesis of Cyclopropanol Rings in Bacterial Toxins, PDB code: 7pct:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 7pct

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Magnesium binding site 1 out of 4 in the Burg E232Q Mutant (Holo) in Complex with Enol-Oxalacetate (15): Biosynthesis of Cyclopropanol Rings 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 E232Q Mutant (Holo) in Complex with Enol-Oxalacetate (15): Biosynthesis of Cyclopropanol Rings in Bacterial Toxins within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:11.0
occ:1.00
 O4 B:Y3P401 2.0 13.0 1.0
OD1 A:ASP191 2.0 10.2 1.0
O3 B:Y3P401 2.1 16.1 1.0
O B:HOH557 2.1 14.6 1.0
O A:HOH1078 2.1 11.0 1.0
O A:HOH949 2.1 13.3 1.0
C4 B:Y3P401 3.0 12.6 1.0
C2 B:Y3P401 3.0 12.6 1.0
CG A:ASP191 3.1 9.0 1.0
C3 B:Y3P401 3.4 12.9 1.0
OD2 A:ASP191 3.5 10.2 1.0
MG A:MG803 3.7 8.6 1.0
OE2 A:GLU195 3.8 11.0 1.0
NH2 A:ARG131 3.9 11.4 1.0
OE1 B:GLN232 4.0 16.2 1.0
O5 B:Y3P401 4.1 15.2 1.0
OE1 A:GLN194 4.2 17.5 1.0
O A:HOH956 4.3 9.0 1.0
NE2 B:GLN232 4.3 18.2 1.0
C1 B:Y3P401 4.4 13.5 1.0
CZ A:ARG131 4.4 10.0 1.0
CB A:ASP191 4.4 8.5 1.0
O A:HOH1024 4.5 10.5 1.0
O A:PRO130 4.5 9.4 1.0
C5N A:NAD801 4.5 12.8 1.0
CD B:GLN232 4.5 14.8 1.0
OE1 B:GLU226 4.5 14.9 1.0
C4N A:NAD801 4.6 13.7 1.0
O2 B:Y3P401 4.8 13.8 1.0
NH1 A:ARG131 4.9 9.8 1.0
CA A:ASP191 4.9 8.5 1.0
CD A:GLU195 4.9 9.9 1.0
NE A:ARG131 4.9 8.9 1.0

Magnesium binding site 2 out of 4 in 7pct

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Magnesium binding site 2 out of 4 in the Burg E232Q Mutant (Holo) in Complex with Enol-Oxalacetate (15): Biosynthesis of Cyclopropanol Rings 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 E232Q Mutant (Holo) in Complex with Enol-Oxalacetate (15): Biosynthesis of Cyclopropanol Rings in Bacterial Toxins within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg803

b:8.6
occ:1.00
 OD2 A:ASP191 2.0 10.2 1.0
O2 B:Y3P401 2.1 13.8 1.0
O3 B:Y3P401 2.1 16.1 1.0
OE2 A:GLU195 2.1 11.0 1.0
O A:HOH1025 2.1 9.7 1.0
O A:HOH1024 2.1 10.5 1.0
C2 B:Y3P401 2.8 12.6 1.0
C1 B:Y3P401 2.8 13.5 1.0
CG A:ASP191 3.1 9.0 1.0
CD A:GLU195 3.1 9.9 1.0
OE1 A:GLU195 3.4 9.6 1.0
OD1 A:ASP191 3.5 10.2 1.0
MG A:MG802 3.7 11.0 1.0
O A:HOH949 3.8 13.3 1.0
O1 B:Y3P401 4.0 13.3 1.0
O A:HOH956 4.1 9.0 1.0
C3 B:Y3P401 4.2 12.9 1.0
O2D A:NAD801 4.3 10.6 1.0
CB A:ASP191 4.4 8.5 1.0
NE2 A:HIS108 4.4 9.8 1.0
OG B:SER254 4.4 11.3 1.0
O A:HOH1078 4.4 11.0 1.0
CG A:GLU195 4.4 9.0 1.0
CE1 A:HIS108 4.4 9.6 1.0
CD2 A:HIS108 4.5 9.2 1.0
ND1 A:HIS108 4.6 8.9 1.0
CB B:CYS257 4.7 10.5 1.0
CG A:HIS108 4.7 9.1 1.0
O4 B:Y3P401 4.9 13.0 1.0
N1N A:NAD801 4.9 11.6 1.0
C6N A:NAD801 4.9 12.9 1.0

Magnesium binding site 3 out of 4 in 7pct

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Magnesium binding site 3 out of 4 in the Burg E232Q Mutant (Holo) in Complex with Enol-Oxalacetate (15): Biosynthesis of Cyclopropanol Rings 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 E232Q Mutant (Holo) in Complex with Enol-Oxalacetate (15): Biosynthesis of Cyclopropanol Rings in Bacterial Toxins within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg403

b:13.3
occ:1.00
 OD1 B:ASP191 2.0 11.7 1.0
O5 A:Y3P804 2.1 15.3 1.0
O A:HOH999 2.1 13.7 1.0
O3 A:Y3P804 2.1 11.3 1.0
O B:HOH628 2.1 13.1 1.0
O B:HOH523 2.1 13.4 1.0
C4 A:Y3P804 3.0 17.4 1.0
CG B:ASP191 3.0 10.8 1.0
C2 A:Y3P804 3.1 12.5 1.0
C3 A:Y3P804 3.4 12.8 1.0
OD2 B:ASP191 3.4 12.0 1.0
MG B:MG404 3.7 10.7 1.0
OE2 B:GLU195 3.8 11.5 1.0
NH2 B:ARG131 3.9 13.0 1.0
OE1 A:GLN232 4.0 17.9 1.0
O4 A:Y3P804 4.1 22.3 1.0
OE1 B:GLN194 4.2 19.8 1.0
O B:HOH535 4.2 10.3 1.0
NE2 A:GLN232 4.3 18.1 1.0
CZ B:ARG131 4.3 11.6 1.0
CB B:ASP191 4.3 10.7 1.0
C1 A:Y3P804 4.4 12.2 1.0
O B:HOH626 4.4 12.8 1.0
O B:PRO130 4.4 10.2 1.0
OE1 A:GLU226 4.5 15.6 1.0
CD A:GLN232 4.6 16.0 1.0
C5N B:NAD402 4.6 14.4 1.0
C4N B:NAD402 4.6 14.3 1.0
O1 A:Y3P804 4.8 11.7 1.0
NH1 B:ARG131 4.8 11.4 1.0
CA B:ASP191 4.9 10.8 1.0
NE B:ARG131 4.9 9.9 1.0
CD B:GLU195 4.9 10.8 1.0

Magnesium binding site 4 out of 4 in 7pct

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Magnesium binding site 4 out of 4 in the Burg E232Q Mutant (Holo) in Complex with Enol-Oxalacetate (15): Biosynthesis of Cyclopropanol Rings 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 E232Q Mutant (Holo) in Complex with Enol-Oxalacetate (15): Biosynthesis of Cyclopropanol Rings in Bacterial Toxins within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg404

b:10.7
occ:1.00
 OD2 B:ASP191 2.0 12.0 1.0
OE2 B:GLU195 2.1 11.5 1.0
O B:HOH626 2.1 12.8 1.0
O B:HOH605 2.1 12.2 1.0
O1 A:Y3P804 2.1 11.7 1.0
O3 A:Y3P804 2.1 11.3 1.0
C1 A:Y3P804 2.8 12.2 1.0
C2 A:Y3P804 2.8 12.5 1.0
CG B:ASP191 3.0 10.8 1.0
CD B:GLU195 3.1 10.8 1.0
OE1 B:GLU195 3.4 12.0 1.0
OD1 B:ASP191 3.5 11.7 1.0
MG B:MG403 3.7 13.3 1.0
O B:HOH523 3.9 13.4 1.0
O2 A:Y3P804 4.0 13.2 1.0
O B:HOH535 4.1 10.3 1.0
C3 A:Y3P804 4.3 12.8 1.0
O2D B:NAD402 4.3 12.6 1.0
CB B:ASP191 4.3 10.7 1.0
OG A:SER254 4.4 12.8 1.0
NE2 B:HIS108 4.4 11.1 1.0
CG B:GLU195 4.4 11.4 1.0
O B:HOH628 4.4 13.1 1.0
CE1 B:HIS108 4.4 10.9 1.0
CD2 B:HIS108 4.5 10.9 1.0
ND1 B:HIS108 4.6 10.6 1.0
CB A:CYS257 4.7 11.7 1.0
CG B:HIS108 4.7 10.4 1.0
C6N B:NAD402 4.9 13.5 1.0
N1N B:NAD402 4.9 12.6 1.0
O5 A:Y3P804 5.0 15.3 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 04:08:18 2024

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