Atomistry » Magnesium » PDB 6c0j-6c7j » 6c55
Atomistry »
  Magnesium »
    PDB 6c0j-6c7j »
      6c55 »

Magnesium in PDB 6c55: Crystal Structure of Staphylococcus Aureus Ketol-Acid Reductosimerrase with Hydroxyoxamate Inhibitor 3

Enzymatic activity of Crystal Structure of Staphylococcus Aureus Ketol-Acid Reductosimerrase with Hydroxyoxamate Inhibitor 3

All present enzymatic activity of Crystal Structure of Staphylococcus Aureus Ketol-Acid Reductosimerrase with Hydroxyoxamate Inhibitor 3:
1.1.1.86;

Protein crystallography data

The structure of Crystal Structure of Staphylococcus Aureus Ketol-Acid Reductosimerrase with Hydroxyoxamate Inhibitor 3, PDB code: 6c55 was solved by A.Kandale, K.M.Patel, S.Zheng, L.You, L.W.Guddat, G.Schenk, M.Schmbri, R.P.Mcgeary, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.52 / 2.09
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 65.724, 79.032, 69.640, 90.00, 101.39, 90.00
R / Rfree (%) 16.3 / 20.6

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Staphylococcus Aureus Ketol-Acid Reductosimerrase with Hydroxyoxamate Inhibitor 3 (pdb code 6c55). 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 Reductosimerrase with Hydroxyoxamate Inhibitor 3, PDB code: 6c55:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 6c55

Go back to Magnesium Binding Sites List in 6c55
Magnesium binding site 1 out of 4 in the Crystal Structure of Staphylococcus Aureus Ketol-Acid Reductosimerrase with Hydroxyoxamate Inhibitor 3


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 Reductosimerrase with Hydroxyoxamate Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg401

b:22.2
occ:1.00
 O13 A:EKA407 2.0 25.1 0.5
O12 A:EKD404 2.0 25.3 0.4
O A:HOH544 2.1 20.6 1.0
O A:HOH602 2.1 20.2 1.0
OD2 A:ASP190 2.1 22.3 1.0
OE2 A:GLU194 2.2 24.5 1.0
O11 A:EKD404 2.3 28.2 0.4
O12 A:EKA407 2.4 28.2 0.5
C02 A:EKA407 2.7 27.9 0.5
C02 A:EKD404 2.7 27.9 0.4
C03 A:EKD404 2.8 28.9 0.4
C03 A:EKA407 2.8 28.9 0.5
CG A:ASP190 3.1 26.4 1.0
CD A:GLU194 3.1 25.7 1.0
OE1 A:GLU194 3.3 23.5 1.0
OD1 A:ASP190 3.4 25.9 1.0
MG A:MG402 3.7 33.1 1.0
O01 A:EKA407 3.8 28.3 0.5
O01 A:EKD404 3.8 28.4 0.4
O A:HOH617 3.9 32.9 1.0
N04 A:EKD404 4.2 32.7 0.4
N04 A:EKA407 4.2 32.7 0.5
O A:HOH549 4.2 24.8 1.0
OG B:SER251 4.2 26.3 1.0
NE2 A:HIS107 4.3 23.1 1.0
O2D A:NAP403 4.4 22.9 0.7
O2D A:NAP403 4.4 23.0 0.3
CB A:ASP190 4.5 24.3 1.0
CE1 A:HIS107 4.5 24.5 1.0
O A:HOH518 4.5 25.3 1.0
CD2 A:HIS107 4.5 24.8 1.0
CG A:GLU194 4.5 24.4 1.0
O A:ASP190 4.6 21.3 1.0
CB B:ALA254 4.6 21.0 1.0
ND1 A:HIS107 4.8 24.2 1.0
CG A:HIS107 4.8 25.2 1.0
C A:ASP190 4.9 23.1 1.0
C6N A:NAP403 4.9 25.1 0.3
O05 A:EKA407 4.9 35.9 0.5
C6N A:NAP403 5.0 25.1 0.7
C5N A:NAP403 5.0 26.6 0.3

Magnesium binding site 2 out of 4 in 6c55

Go back to Magnesium Binding Sites List in 6c55
Magnesium binding site 2 out of 4 in the Crystal Structure of Staphylococcus Aureus Ketol-Acid Reductosimerrase with Hydroxyoxamate Inhibitor 3


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 Reductosimerrase with Hydroxyoxamate Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg402

b:33.1
occ:1.00
 O A:HOH503 1.9 35.4 0.5
O12 A:EKA407 2.0 28.2 0.5
O11 A:EKD404 2.0 28.2 0.4
OD1 A:ASP190 2.0 25.9 1.0
O A:HOH510 2.0 36.6 1.0
O A:HOH617 2.1 32.9 1.0
O A:HOH518 2.2 25.3 1.0
O05 A:EKA407 2.5 35.9 0.5
C03 A:EKA407 2.9 28.9 0.5
C03 A:EKD404 2.9 28.9 0.4
CG A:ASP190 3.0 26.4 1.0
N04 A:EKD404 3.1 32.7 0.4
N04 A:EKA407 3.1 32.7 0.5
OD2 A:ASP190 3.5 22.3 1.0
OE2 B:GLU230 3.7 34.8 0.5
MG A:MG401 3.7 22.2 1.0
NZ A:LYS130 3.9 33.5 1.0
OE1 B:GLU226 4.0 37.6 0.6
O A:HOH549 4.1 24.8 1.0
OE2 A:GLU194 4.1 24.5 1.0
OE1 B:GLU230 4.2 36.8 0.6
CB A:ASP190 4.2 24.3 1.0
C02 A:EKD404 4.3 27.9 0.4
C02 A:EKA407 4.3 27.9 0.5
O A:HOH602 4.3 20.2 1.0
CD B:GLU230 4.3 34.4 0.5
OE2 B:GLU226 4.4 36.1 0.5
C5N A:NAP403 4.5 26.6 0.3
C05 A:EKD404 4.5 32.5 0.4
C5N A:NAP403 4.5 26.8 0.7
O A:PRO129 4.5 26.1 1.0
C06 A:EKA407 4.6 32.6 0.5
CE A:LYS130 4.6 31.1 1.0
CA A:ASP190 4.6 23.1 1.0
O A:ASP190 4.6 21.3 1.0
CD B:GLU226 4.6 33.4 0.4
C4N A:NAP403 4.7 27.3 0.3
C4N A:NAP403 4.7 27.3 0.7
O12 A:EKD404 4.7 25.3 0.4
O13 A:EKA407 4.7 25.1 0.5
CD A:LYS130 4.9 32.2 1.0
CA A:LYS130 5.0 28.1 1.0

Magnesium binding site 3 out of 4 in 6c55

Go back to Magnesium Binding Sites List in 6c55
Magnesium binding site 3 out of 4 in the Crystal Structure of Staphylococcus Aureus Ketol-Acid Reductosimerrase with Hydroxyoxamate Inhibitor 3


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 Reductosimerrase with Hydroxyoxamate Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg405

b:42.2
occ:1.00
 O A:HOH502 1.9 43.6 1.0
OD1 B:ASP190 2.1 35.0 1.0
O11 A:EKD406 2.2 47.8 0.9
O B:HOH526 2.3 32.5 1.0
O A:HOH628 2.4 33.9 1.0
O A:HOH507 2.5 54.1 1.0
N04 A:EKD406 2.8 60.5 0.9
C03 A:EKD406 2.9 52.5 0.9
OE2 A:GLU230 2.9 48.5 0.5
CG B:ASP190 3.1 30.3 1.0
OE2 A:GLU226 3.6 37.8 0.6
OD2 B:ASP190 3.7 28.9 1.0
MG B:MG401 3.7 31.9 1.0
CD A:GLU230 3.8 46.5 0.5
NZ B:LYS130 3.9 38.1 1.0
OE1 A:GLU230 4.0 52.2 0.8
C05 A:EKD406 4.1 59.7 0.9
O B:HOH537 4.2 25.8 1.0
C06 A:EKD406 4.2 56.8 0.9
OE1 A:GLU226 4.3 35.4 0.7
O A:HOH591 4.3 29.4 1.0
OE2 B:GLU194 4.3 31.4 1.0
CB B:ASP190 4.3 25.2 1.0
C02 A:EKD406 4.3 44.4 0.9
CD A:GLU226 4.3 33.3 0.5
C10 A:EKD406 4.7 58.6 0.9
C5N B:NAP402 4.7 38.2 1.0
CE B:LYS130 4.8 37.7 1.0
CA B:ASP190 4.8 23.5 1.0
O B:PRO129 4.8 31.7 1.0
C4N B:NAP402 4.8 34.9 1.0
O B:ASP190 4.9 21.0 1.0
O01 A:EKD406 4.9 37.7 0.9

Magnesium binding site 4 out of 4 in 6c55

Go back to Magnesium Binding Sites List in 6c55
Magnesium binding site 4 out of 4 in the Crystal Structure of Staphylococcus Aureus Ketol-Acid Reductosimerrase with Hydroxyoxamate Inhibitor 3


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 Reductosimerrase with Hydroxyoxamate Inhibitor 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg401

b:31.9
occ:1.00
 O B:HOH522 2.0 26.7 1.0
O11 A:EKD406 2.0 47.8 0.9
O A:HOH591 2.1 29.4 1.0
OD2 B:ASP190 2.1 28.9 1.0
O01 A:EKD406 2.2 37.7 0.9
OE2 B:GLU194 2.4 31.4 1.0
C03 A:EKD406 2.6 52.5 0.9
C02 A:EKD406 2.7 44.4 0.9
CG B:ASP190 3.1 30.3 1.0
CD B:GLU194 3.3 29.1 1.0
OD1 B:ASP190 3.3 35.0 1.0
OE1 B:GLU194 3.4 28.5 1.0
MG A:MG405 3.7 42.2 1.0
O A:HOH628 3.8 33.9 1.0
N04 A:EKD406 3.9 60.5 0.9
O12 A:EKD406 3.9 40.3 0.9
O B:HOH537 4.3 25.8 1.0
OG A:SER251 4.3 25.8 1.0
NE2 B:HIS107 4.4 30.3 1.0
CB B:ASP190 4.5 25.2 1.0
O2D B:NAP402 4.5 26.8 1.0
O B:ASP190 4.5 21.0 1.0
CE1 B:HIS107 4.6 25.4 1.0
O B:HOH526 4.6 32.5 1.0
CD2 B:HIS107 4.6 26.9 1.0
CG B:GLU194 4.7 27.0 1.0
CB A:ALA254 4.7 28.9 1.0
ND1 B:HIS107 4.8 28.2 1.0
C B:ASP190 4.8 24.6 1.0
CG B:HIS107 4.9 28.6 1.0
C05 A:EKD406 5.0 59.7 0.9
C6N B:NAP402 5.0 32.9 1.0

Reference:

A.Kandale, K.M.Patel, S.Zheng, L.You, L.W.Guddat, G.Schenk, M.Schmbri, R.P.Mcgeary. 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 20:09:07 2024

Last articles

Fe in 6CDK
Fe in 6CII
Fe in 6CFW
Fe in 6CIF
Fe in 6CIE
Fe in 6CID
Fe in 6CIC
Fe in 6CHI
Fe in 6CI0
Fe in 6CH6
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy