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Magnesium in PDB 6bul: Crystal Structure of Staphylococcus Aureus Ketol-Acid Reductoisomerase with Hydroxyoxamate Inhibitor 2

Enzymatic activity of Crystal Structure of Staphylococcus Aureus Ketol-Acid Reductoisomerase with Hydroxyoxamate Inhibitor 2

All present enzymatic activity of Crystal Structure of Staphylococcus Aureus Ketol-Acid Reductoisomerase with Hydroxyoxamate Inhibitor 2:
1.1.1.86;

Protein crystallography data

The structure of Crystal Structure of Staphylococcus Aureus Ketol-Acid Reductoisomerase with Hydroxyoxamate Inhibitor 2, PDB code: 6bul was solved by A.Kandale, K.M.Patel, S.Zheng, L.You, L.W.Guddat, G.Schenk, M.A.Schembri, R.P.Mcfeary, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.46 / 1.88
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 65.825, 78.912, 69.370, 90.00, 101.10, 90.00
R / Rfree (%) 16.3 / 20.9

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Staphylococcus Aureus Ketol-Acid Reductoisomerase with Hydroxyoxamate Inhibitor 2 (pdb code 6bul). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of Staphylococcus Aureus Ketol-Acid Reductoisomerase with Hydroxyoxamate Inhibitor 2, PDB code: 6bul:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 6bul

Go back to Magnesium Binding Sites List in 6bul
Magnesium binding site 1 out of 4 in the Crystal Structure of Staphylococcus Aureus Ketol-Acid Reductoisomerase with Hydroxyoxamate Inhibitor 2


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 Staphylococcus Aureus Ketol-Acid Reductoisomerase with Hydroxyoxamate Inhibitor 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg401

b:17.4
occ:1.00
 OD2 A:ASP190 2.1 18.8 1.0
O14 A:E9J405 2.1 19.8 0.3
O15 A:E9G404 2.1 19.7 0.6
O A:HOH601 2.1 15.5 1.0
O A:HOH524 2.1 17.2 1.0
O14 A:E9G404 2.1 19.5 0.6
OE2 A:GLU194 2.2 16.2 1.0
O13 A:E9J405 2.2 17.9 0.3
C03 A:E9G404 2.8 22.4 0.6
C02 A:E9G404 2.8 20.9 0.6
C02 A:E9J405 2.8 21.0 0.3
C03 A:E9J405 2.9 22.6 0.3
CG A:ASP190 3.1 19.8 1.0
CD A:GLU194 3.1 17.4 1.0
OE1 A:GLU194 3.4 20.1 1.0
OD1 A:ASP190 3.4 21.5 1.0
MG A:MG402 3.6 23.4 1.0
O A:HOH571 3.8 22.8 1.0
O01 A:E9G404 4.0 22.5 0.6
O01 A:E9J405 4.0 22.2 0.3
N04 A:E9G404 4.1 22.7 0.6
N04 A:E9J405 4.2 24.9 0.3
O A:HOH529 4.2 19.2 1.0
OG B:SER251 4.3 18.6 1.0
NE2 A:HIS107 4.3 19.7 1.0
O2D A:NAP403 4.4 17.1 1.0
CE1 A:HIS107 4.4 20.3 1.0
CB A:ASP190 4.4 17.5 1.0
O A:ASP190 4.5 18.3 1.0
O A:HOH551 4.5 21.2 1.0
CD2 A:HIS107 4.6 20.1 1.0
O05 A:E9G404 4.6 33.0 0.6
CG A:GLU194 4.6 24.4 1.0
ND1 A:HIS107 4.6 19.9 1.0
CB B:ALA254 4.7 19.0 1.0
CG A:HIS107 4.7 19.6 1.0
C A:ASP190 4.8 21.0 1.0

Magnesium binding site 2 out of 4 in 6bul

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Magnesium binding site 2 out of 4 in the Crystal Structure of Staphylococcus Aureus Ketol-Acid Reductoisomerase with Hydroxyoxamate Inhibitor 2


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 Staphylococcus Aureus Ketol-Acid Reductoisomerase with Hydroxyoxamate Inhibitor 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg402

b:23.4
occ:1.00
 OD1 A:ASP190 1.9 21.5 1.0
O14 A:E9G404 2.0 19.5 0.6
O13 A:E9J405 2.0 17.9 0.3
O B:HOH508 2.1 32.5 1.0
O A:HOH571 2.1 22.8 1.0
O A:HOH501 2.2 23.4 0.7
O A:HOH551 2.2 21.2 1.0
O05 A:E9G404 2.2 33.0 0.6
C03 A:E9J405 2.8 22.6 0.3
C03 A:E9G404 2.9 22.4 0.6
CG A:ASP190 2.9 19.8 1.0
N04 A:E9J405 2.9 24.9 0.3
N04 A:E9G404 3.0 22.7 0.6
OD2 A:ASP190 3.3 18.8 1.0
MG A:MG401 3.6 17.4 1.0
OE2 A:GLU194 4.0 16.2 1.0
NZ A:LYS130 4.0 28.8 1.0
OE1 B:GLU226 4.0 30.0 0.6
OE1 B:GLU230 4.1 32.4 0.4
O A:HOH529 4.2 19.2 1.0
O A:HOH601 4.2 15.5 1.0
CB A:ASP190 4.2 17.5 1.0
C02 A:E9J405 4.2 21.0 0.3
OE2 B:GLU226 4.3 28.7 0.5
C05 A:E9J405 4.3 28.9 0.3
C02 A:E9G404 4.3 20.9 0.6
C06 A:E9G404 4.3 29.1 0.6
OE2 B:GLU230 4.4 29.1 0.4
O A:PRO129 4.6 20.5 1.0
C5N A:NAP403 4.6 23.2 1.0
O14 A:E9J405 4.6 19.8 0.3
O A:ASP190 4.6 18.3 1.0
CE A:LYS130 4.6 26.5 1.0
CD B:GLU226 4.6 26.6 0.5
CD B:GLU230 4.6 27.6 0.6
C4N A:NAP403 4.6 22.9 1.0
CA A:ASP190 4.7 21.0 1.0
O15 A:E9G404 4.7 19.7 0.6
C07 A:E9J405 4.8 29.7 0.3
C08 A:E9G404 4.9 29.7 0.6

Magnesium binding site 3 out of 4 in 6bul

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Magnesium binding site 3 out of 4 in the Crystal Structure of Staphylococcus Aureus Ketol-Acid Reductoisomerase with Hydroxyoxamate Inhibitor 2


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 Staphylococcus Aureus Ketol-Acid Reductoisomerase with Hydroxyoxamate Inhibitor 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg403

b:21.6
occ:1.00
 OD2 B:ASP190 2.0 23.4 1.0
O01 B:E9G401 2.0 25.0 0.4
O B:HOH521 2.0 20.6 1.0
O B:HOH597 2.1 21.2 1.0
O01 B:E9J402 2.1 25.7 0.7
O13 B:E9J402 2.2 30.6 0.7
OE2 B:GLU194 2.3 21.3 1.0
O14 B:E9G401 2.3 30.6 0.4
C02 B:E9G401 2.7 32.5 0.4
C02 B:E9J402 2.8 32.6 0.7
C03 B:E9J402 2.8 37.6 0.7
C03 B:E9G401 2.8 37.6 0.4
CG B:ASP190 3.0 26.0 1.0
OD1 B:ASP190 3.2 28.3 1.0
CD B:GLU194 3.2 23.5 1.0
OE1 B:GLU194 3.5 22.0 1.0
MG B:MG404 3.6 30.9 1.0
O B:HOH598 3.8 26.4 1.0
O15 B:E9G401 4.0 27.1 0.4
O14 B:E9J402 4.0 27.1 0.7
N04 B:E9J402 4.1 43.4 0.7
N04 B:E9G401 4.2 43.1 0.4
O B:HOH540 4.3 22.6 1.0
NE2 B:HIS107 4.3 23.2 1.0
OG A:SER251 4.3 20.8 1.0
CB B:ASP190 4.4 21.4 1.0
CE1 B:HIS107 4.4 19.7 1.0
O B:HOH551 4.5 27.5 1.0
CD2 B:HIS107 4.5 20.3 1.0
O2D B:NAP405 4.5 24.4 1.0
ND1 B:HIS107 4.6 22.9 1.0
CG B:GLU194 4.7 29.7 1.0
CG B:HIS107 4.7 19.1 1.0
O B:ASP190 4.7 18.5 1.0
O05 B:E9G401 4.8 41.7 0.4
C B:ASP190 4.8 23.9 1.0
CB A:ALA254 4.9 19.4 1.0

Magnesium binding site 4 out of 4 in 6bul

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Magnesium binding site 4 out of 4 in the Crystal Structure of Staphylococcus Aureus Ketol-Acid Reductoisomerase with Hydroxyoxamate Inhibitor 2


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 Staphylococcus Aureus Ketol-Acid Reductoisomerase with Hydroxyoxamate Inhibitor 2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg404

b:30.9
occ:1.00
 OD1 B:ASP190 1.9 28.3 1.0
O13 B:E9J402 2.0 30.6 0.7
O B:HOH501 2.0 45.7 1.0
O B:HOH598 2.1 26.4 1.0
O14 B:E9G401 2.1 30.6 0.4
O A:HOH520 2.3 33.7 1.0
O B:HOH551 2.4 27.5 1.0
O05 B:E9G401 2.6 41.7 0.4
C03 B:E9J402 2.9 37.6 0.7
CG B:ASP190 2.9 26.0 1.0
C03 B:E9G401 3.0 37.6 0.4
N04 B:E9J402 3.1 43.4 0.7
N04 B:E9G401 3.2 43.1 0.4
OD2 B:ASP190 3.5 23.4 1.0
MG B:MG403 3.6 21.6 1.0
OE2 A:GLU230 3.8 51.2 0.5
NZ B:LYS130 4.0 33.7 1.0
OE1 A:GLU230 4.0 36.1 0.5
CB B:ASP190 4.1 21.4 1.0
OE2 B:GLU194 4.1 21.3 1.0
OE1 A:GLU226 4.2 36.6 0.5
CD A:GLU230 4.2 42.2 0.6
OE2 A:GLU226 4.2 32.7 0.6
O B:HOH540 4.3 22.6 1.0
C02 B:E9J402 4.3 32.6 0.7
C02 B:E9G401 4.3 32.5 0.4
O B:HOH597 4.4 21.2 1.0
CA B:ASP190 4.6 24.3 1.0
C06 B:E9G401 4.6 47.6 0.4
C05 B:E9J402 4.6 49.5 0.7
CE B:LYS130 4.6 31.4 1.0
CD A:GLU226 4.7 30.2 0.4
O01 B:E9G401 4.7 25.0 0.4
O01 B:E9J402 4.7 25.7 0.7
O B:ASP190 4.8 18.5 1.0
C5N B:NAP405 4.8 29.7 1.0
C4N B:NAP405 4.9 25.5 1.0
CD B:LYS130 4.9 30.0 1.0
C07 B:E9G401 5.0 49.8 0.4
O B:PRO129 5.0 25.7 1.0

Reference:

A.Kandale, K.M.Patel, S.Zheng, L.You, L.W.Guddat, G.Schenk, M.A.Schembri, R.P.Mcfeary. Design, Synthesis, in Vitro Activity and Crystallisation of Novel N-Isopropyl-N-Hydroxyoxamate Derivatives As Ketol-Acid Reductoisomerase (Kari) Inhibitors To Be Published.
Page generated: Mon Sep 30 20:01:18 2024

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