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Magnesium in PDB 6aqj: Crystal Structures of Staphylococcus Aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogs That Have Biocidal Activity.

Enzymatic activity of Crystal Structures of Staphylococcus Aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogs That Have Biocidal Activity.

All present enzymatic activity of Crystal Structures of Staphylococcus Aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogs That Have Biocidal Activity.:
1.1.1.86;

Protein crystallography data

The structure of Crystal Structures of Staphylococcus Aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogs That Have Biocidal Activity., PDB code: 6aqj was solved by K.M.Patel, D.Teran, S.Zheng, M.Gracia, Y.Lv, M.A.Schembri, R.P.Mcgeary, G.Schenk, L.W.Guddat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.52 / 1.37
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 64.092, 80.732, 66.639, 90.00, 92.58, 90.00
R / Rfree (%) 15.4 / 17.2

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structures of Staphylococcus Aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogs That Have Biocidal Activity. (pdb code 6aqj). 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 Structures of Staphylococcus Aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogs That Have Biocidal Activity., PDB code: 6aqj:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 6aqj

Go back to Magnesium Binding Sites List in 6aqj
Magnesium binding site 1 out of 4 in the Crystal Structures of Staphylococcus Aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogs That Have Biocidal Activity.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structures of Staphylococcus Aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogs That Have Biocidal Activity. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg401

b:12.2
occ:1.00
 OD2 A:ASP190 1.9 12.6 1.0
O B:HOH536 2.0 17.2 1.0
O2 A:40E403 2.1 9.2 0.7
O2 A:HIO408 2.1 8.4 0.2
O A:HOH595 2.1 14.1 1.0
O A:HOH555 2.2 14.9 1.0
O A:HOH501 2.2 20.1 0.5
O3 A:HIO408 2.2 8.1 0.2
C2 A:HIO408 2.9 9.2 0.2
C2 A:40E403 3.0 9.1 0.7
CG A:ASP190 3.0 11.2 1.0
N3 A:HIO408 3.0 13.9 0.2
N3 A:40E403 3.1 13.9 0.7
OD1 A:ASP190 3.5 10.7 1.0
MG A:MG402 3.7 9.8 1.0
NZ A:LYS130 4.0 16.5 1.0
OE2 B:GLU230 4.0 15.6 0.8
OE1 B:GLU230 4.1 11.0 0.6
O A:HOH544 4.1 11.8 1.0
OE2 A:GLU194 4.1 9.9 1.0
OE1 B:GLU226 4.1 13.9 0.7
CB A:ASP190 4.2 9.8 1.0
OE2 B:GLU226 4.2 13.9 0.7
C1 A:HIO408 4.3 8.4 0.2
CE A:LYS130 4.4 15.9 1.0
C4 A:HIO408 4.4 10.9 0.2
O A:HOH668 4.4 10.4 1.0
C1 A:40E403 4.4 8.4 0.7
O A:PRO129 4.5 11.6 1.0
CD B:GLU230 4.5 7.4 0.5
C4 A:40E403 4.5 10.8 0.7
CA A:ASP190 4.6 8.9 1.0
C4N A:NDP407 4.6 11.8 1.0
CD B:GLU226 4.6 8.8 0.4
C5N A:NDP407 4.6 11.9 1.0
O A:ASP190 4.7 9.3 1.0
O11 A:40E403 4.7 7.5 0.7
C42 A:HIO408 4.7 9.2 0.2
O12 A:HIO408 4.8 8.8 0.2
CA A:LYS130 4.9 10.3 1.0
CD A:LYS130 4.9 15.8 1.0
C42 A:40E403 5.0 12.9 0.7

Magnesium binding site 2 out of 4 in 6aqj

Go back to Magnesium Binding Sites List in 6aqj
Magnesium binding site 2 out of 4 in the Crystal Structures of Staphylococcus Aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogs That Have Biocidal Activity.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structures of Staphylococcus Aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogs That Have Biocidal Activity. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg402

b:9.8
occ:1.00
 OD1 A:ASP190 2.0 10.7 1.0
O2 A:HIO408 2.1 8.4 0.2
O A:HOH668 2.1 10.4 1.0
O11 A:40E403 2.1 7.5 0.7
O2 A:40E403 2.1 9.2 0.7
O A:HOH549 2.1 10.3 1.0
OE2 A:GLU194 2.1 9.9 1.0
O12 A:HIO408 2.3 8.8 0.2
C2 A:HIO408 2.8 9.2 0.2
C2 A:40E403 2.8 9.1 0.7
C1 A:40E403 2.8 8.4 0.7
C1 A:HIO408 2.9 8.4 0.2
CG A:ASP190 3.0 11.2 1.0
CD A:GLU194 3.1 10.5 1.0
OD2 A:ASP190 3.4 12.6 1.0
OE1 A:GLU194 3.4 10.0 1.0
MG A:MG401 3.7 12.2 1.0
O A:HOH555 3.9 14.9 1.0
N3 A:40E403 4.1 13.9 0.7
O12 A:40E403 4.1 9.1 0.7
O11 A:HIO408 4.1 7.8 0.2
N3 A:HIO408 4.1 13.9 0.2
O A:HOH544 4.2 11.8 1.0
NE2 A:HIS107 4.3 10.7 1.0
CB A:ASP190 4.3 9.8 1.0
CE1 A:HIS107 4.3 10.9 1.0
OG B:SER251 4.4 9.8 1.0
O2D A:NDP407 4.4 10.3 1.0
CG A:GLU194 4.5 9.7 1.0
O A:HOH595 4.5 14.1 1.0
O A:ASP190 4.5 9.3 1.0
CD2 A:HIS107 4.5 9.8 1.0
ND1 A:HIS107 4.6 10.2 1.0
O3 A:HIO408 4.6 8.1 0.2
CB B:ALA254 4.7 8.4 1.0
CG A:HIS107 4.7 9.4 1.0
C A:ASP190 4.7 8.9 1.0
C4N A:NDP407 4.9 11.8 1.0
CB A:GLU194 5.0 9.7 1.0
N1N A:NDP407 5.0 9.3 1.0

Magnesium binding site 3 out of 4 in 6aqj

Go back to Magnesium Binding Sites List in 6aqj
Magnesium binding site 3 out of 4 in the Crystal Structures of Staphylococcus Aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogs That Have Biocidal Activity.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structures of Staphylococcus Aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogs That Have Biocidal Activity. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg403

b:12.7
occ:1.00
 OD2 B:ASP190 1.9 13.1 1.0
O A:HOH540 2.0 16.5 1.0
O2 B:40E401 2.1 11.8 0.8
O B:HOH551 2.1 13.7 1.0
O3 B:HIO402 2.1 17.7 0.2
O B:HOH501 2.2 16.8 0.5
O B:HOH543 2.2 15.6 1.0
O2 B:HIO402 2.2 10.2 0.2
C2 B:40E401 3.0 10.3 0.8
CG B:ASP190 3.0 11.0 1.0
N3 B:HIO402 3.0 12.1 0.2
C2 B:HIO402 3.0 15.5 0.2
N3 B:40E401 3.1 15.9 0.8
OD1 B:ASP190 3.5 12.1 1.0
MG B:MG404 3.7 9.9 1.0
OE2 A:GLU230 3.9 13.3 0.6
NZ B:LYS130 4.0 16.9 1.0
OE1 A:GLU226 4.1 12.9 0.5
OE1 A:GLU230 4.1 12.5 0.6
OE2 A:GLU226 4.1 14.2 0.6
OE2 B:GLU194 4.1 11.1 1.0
O B:HOH573 4.2 12.1 1.0
CB B:ASP190 4.2 11.5 1.0
C1 B:40E401 4.4 10.5 0.8
O B:HOH683 4.4 10.8 1.0
C4 B:HIO402 4.4 15.0 0.2
CD A:GLU230 4.4 10.4 0.6
C1 B:HIO402 4.4 9.8 0.2
O B:PRO129 4.5 11.2 1.0
CE B:LYS130 4.5 16.1 1.0
C4 B:40E401 4.5 16.2 0.8
CD A:GLU226 4.6 12.3 0.4
CA B:ASP190 4.6 11.4 1.0
C4N B:NDP408 4.6 12.1 1.0
C5N B:NDP408 4.7 12.6 1.0
O B:ASP190 4.7 9.9 1.0
O12 B:40E401 4.7 10.4 0.8
C42 B:HIO402 4.7 15.9 0.2
O11 B:HIO402 4.8 10.1 0.2
CA B:LYS130 4.9 10.8 1.0
C42 B:40E401 4.9 16.3 0.8
C B:ASP190 5.0 10.2 1.0

Magnesium binding site 4 out of 4 in 6aqj

Go back to Magnesium Binding Sites List in 6aqj
Magnesium binding site 4 out of 4 in the Crystal Structures of Staphylococcus Aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogs That Have Biocidal Activity.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structures of Staphylococcus Aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogs That Have Biocidal Activity. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg404

b:9.9
occ:1.00
 O11 B:HIO402 2.0 10.1 0.2
OD1 B:ASP190 2.0 12.1 1.0
O B:HOH683 2.1 10.8 1.0
O B:HOH560 2.1 11.4 1.0
O2 B:HIO402 2.1 10.2 0.2
OE2 B:GLU194 2.1 11.1 1.0
O12 B:40E401 2.1 10.4 0.8
O2 B:40E401 2.2 11.8 0.8
C2 B:HIO402 2.8 15.5 0.2
C1 B:HIO402 2.8 9.8 0.2
C2 B:40E401 2.8 10.3 0.8
C1 B:40E401 2.9 10.5 0.8
CG B:ASP190 3.0 11.0 1.0
CD B:GLU194 3.1 10.1 1.0
OD2 B:ASP190 3.4 13.1 1.0
OE1 B:GLU194 3.4 10.7 1.0
MG B:MG403 3.7 12.7 1.0
O B:HOH543 3.9 15.6 1.0
N3 B:HIO402 4.0 12.1 0.2
O12 B:HIO402 4.0 10.3 0.2
N3 B:40E401 4.1 15.9 0.8
O11 B:40E401 4.1 10.2 0.8
O B:HOH573 4.3 12.1 1.0
NE2 B:HIS107 4.3 10.2 1.0
OG A:SER251 4.3 10.1 1.0
CB B:ASP190 4.3 11.5 1.0
CE1 B:HIS107 4.4 10.6 1.0
O3 B:HIO402 4.4 17.7 0.2
O2D B:NDP408 4.4 10.6 1.0
O B:HOH551 4.5 13.7 1.0
CG B:GLU194 4.5 10.2 1.0
O B:ASP190 4.5 9.9 1.0
CD2 B:HIS107 4.6 10.7 1.0
ND1 B:HIS107 4.6 11.2 1.0
CB A:ALA254 4.7 8.5 1.0
C B:ASP190 4.7 10.2 1.0
CG B:HIS107 4.7 10.3 1.0
CB B:GLU194 5.0 10.9 1.0
C4N B:NDP408 5.0 12.1 1.0

Reference:

K.M.Patel, D.Teran, S.Zheng, A.Kandale, M.Garcia, Y.Lv, M.A.Schembri, R.P.Mcgeary, G.Schenk, L.W.Guddat. Crystal Structures of Staphylococcus Aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogues That Have Biocidal Activity. Chemistry V. 23 18289 2017.
ISSN: ISSN 1521-3765
PubMed: 28975665
DOI: 10.1002/CHEM.201704481
Page generated: Mon Sep 30 19:17:50 2024

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