Atomistry » Magnesium » PDB 3ump-3v4f » 3uxm
Atomistry »
  Magnesium »
    PDB 3ump-3v4f »
      3uxm »

Magnesium in PDB 3uxm: Structure Guided Development of Novel Thymidine Mimetics Targeting Pseudomonas Aeruginosa Thymidylate Kinase: From Hit to Lead Generation

Enzymatic activity of Structure Guided Development of Novel Thymidine Mimetics Targeting Pseudomonas Aeruginosa Thymidylate Kinase: From Hit to Lead Generation

All present enzymatic activity of Structure Guided Development of Novel Thymidine Mimetics Targeting Pseudomonas Aeruginosa Thymidylate Kinase: From Hit to Lead Generation:
2.7.4.9;

Protein crystallography data

The structure of Structure Guided Development of Novel Thymidine Mimetics Targeting Pseudomonas Aeruginosa Thymidylate Kinase: From Hit to Lead Generation, PDB code: 3uxm was solved by J.Y.Choi, M.S.Plummer, J.Starr, C.R.Desbonnet, H.H.Soutter, J.Chang, J.R.Miller, K.Dillman, A.A.Miller, W.R.Roush, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.60 / 1.95
Space group P 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 73.877, 41.544, 117.886, 90.00, 90.02, 90.00
R / Rfree (%) 17.5 / 23.6

Other elements in 3uxm:

The structure of Structure Guided Development of Novel Thymidine Mimetics Targeting Pseudomonas Aeruginosa Thymidylate Kinase: From Hit to Lead Generation also contains other interesting chemical elements:

Fluorine (F) 4 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Structure Guided Development of Novel Thymidine Mimetics Targeting Pseudomonas Aeruginosa Thymidylate Kinase: From Hit to Lead Generation (pdb code 3uxm). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Structure Guided Development of Novel Thymidine Mimetics Targeting Pseudomonas Aeruginosa Thymidylate Kinase: From Hit to Lead Generation, PDB code: 3uxm:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 3uxm

Go back to Magnesium Binding Sites List in 3uxm
Magnesium binding site 1 out of 4 in the Structure Guided Development of Novel Thymidine Mimetics Targeting Pseudomonas Aeruginosa Thymidylate Kinase: From Hit to Lead Generation


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure Guided Development of Novel Thymidine Mimetics Targeting Pseudomonas Aeruginosa Thymidylate Kinase: From Hit to Lead Generation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg1

b:30.9
occ:1.00
 O A:HOH259 2.0 29.4 1.0
OD2 A:ASP159 2.1 29.4 1.0
O A:HOH273 2.1 25.6 1.0
OE1 A:GLU158 2.3 17.6 1.0
O A:HOH274 2.3 30.7 1.0
CG A:ASP159 3.3 24.5 1.0
CD A:GLU158 3.3 20.3 1.0
OE2 A:GLU158 3.7 20.8 1.0
N A:ASP159 4.0 21.3 1.0
CB A:ASP159 4.1 23.5 1.0
OD1 A:ASP159 4.2 22.0 1.0
O A:HOH244 4.3 29.3 1.0
CG A:GLU158 4.6 19.9 1.0
CA A:ASP159 4.7 23.9 1.0
CA A:GLU158 4.8 22.6 1.0
CB A:GLU158 4.8 22.8 1.0
C A:GLU158 4.9 24.4 1.0

Magnesium binding site 2 out of 4 in 3uxm

Go back to Magnesium Binding Sites List in 3uxm
Magnesium binding site 2 out of 4 in the Structure Guided Development of Novel Thymidine Mimetics Targeting Pseudomonas Aeruginosa Thymidylate Kinase: From Hit to Lead Generation


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure Guided Development of Novel Thymidine Mimetics Targeting Pseudomonas Aeruginosa Thymidylate Kinase: From Hit to Lead Generation within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg213

b:41.9
occ:1.00
 O A:HOH278 2.0 23.4 1.0
O A:HOH219 2.2 23.2 1.0
OE2 A:GLU156 2.2 34.2 1.0
OE2 A:GLU12 2.3 36.1 1.0
O A:HOH270 2.6 28.0 1.0
CD A:GLU156 3.2 33.6 1.0
CD A:GLU12 3.3 34.3 1.0
CG A:GLU156 3.5 31.6 1.0
OD1 A:ASP153 3.7 31.7 1.0
O2 A:0DN800 3.7 17.6 1.0
OE1 A:GLU12 3.8 24.4 1.0
C2 A:0DN800 4.1 17.8 1.0
OE1 A:GLU156 4.3 29.6 1.0
O A:HOH275 4.4 17.7 1.0
CG A:ASP153 4.5 25.9 1.0
CG A:GLU12 4.6 33.1 1.0
OD2 A:ASP153 4.6 27.9 1.0
C1 A:0DN800 4.8 20.5 1.0
C5 A:0DN800 5.0 17.1 1.0
CB A:GLU156 5.0 25.6 1.0

Magnesium binding site 3 out of 4 in 3uxm

Go back to Magnesium Binding Sites List in 3uxm
Magnesium binding site 3 out of 4 in the Structure Guided Development of Novel Thymidine Mimetics Targeting Pseudomonas Aeruginosa Thymidylate Kinase: From Hit to Lead Generation


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Structure Guided Development of Novel Thymidine Mimetics Targeting Pseudomonas Aeruginosa Thymidylate Kinase: From Hit to Lead Generation within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg213

b:28.9
occ:1.00
 O C:HOH341 2.0 25.6 1.0
O C:HOH340 2.0 28.8 1.0
OD2 C:ASP159 2.1 30.2 1.0
OE1 C:GLU158 2.2 17.0 1.0
O C:HOH252 2.2 27.7 1.0
CD C:GLU158 3.3 21.8 1.0
CG C:ASP159 3.3 23.4 1.0
OE2 C:GLU158 3.6 26.4 1.0
N C:ASP159 3.9 20.7 1.0
CB C:ASP159 4.1 22.0 1.0
OD1 C:ASP159 4.2 21.1 1.0
O C:HOH224 4.2 32.5 1.0
CG C:GLU158 4.6 23.6 1.0
CA C:GLU158 4.6 24.6 1.0
CA C:ASP159 4.7 23.9 1.0
CB C:GLU158 4.8 24.6 1.0
C C:GLU158 4.8 24.6 1.0
CB C:PHE162 4.9 13.8 1.0

Magnesium binding site 4 out of 4 in 3uxm

Go back to Magnesium Binding Sites List in 3uxm
Magnesium binding site 4 out of 4 in the Structure Guided Development of Novel Thymidine Mimetics Targeting Pseudomonas Aeruginosa Thymidylate Kinase: From Hit to Lead Generation


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Structure Guided Development of Novel Thymidine Mimetics Targeting Pseudomonas Aeruginosa Thymidylate Kinase: From Hit to Lead Generation within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg214

b:38.1
occ:1.00
 O C:HOH277 2.0 19.9 1.0
O C:HOH256 2.1 22.1 1.0
OE2 C:GLU156 2.2 33.0 1.0
OE2 C:GLU12 2.3 32.4 1.0
CD C:GLU156 3.2 33.6 1.0
CD C:GLU12 3.4 33.9 1.0
CG C:GLU156 3.5 31.7 1.0
OD2 C:ASP153 3.8 29.2 1.0
O2 C:0DN802 3.9 17.7 1.0
OE1 C:GLU12 3.9 21.5 1.0
C2 C:0DN802 4.2 15.8 1.0
O C:HOH267 4.2 32.8 1.0
OE1 C:GLU156 4.3 35.9 1.0
O C:HOH301 4.3 34.2 1.0
O C:HOH245 4.4 15.1 1.0
CG C:GLU12 4.6 30.2 1.0
CG C:ASP153 4.6 26.4 1.0
OD1 C:ASP153 4.8 28.3 1.0
C1 C:0DN802 4.8 19.4 1.0
C5 C:0DN802 4.9 20.8 1.0
CB C:ALA146 5.0 43.0 1.0

Reference:

J.Y.Choi, M.S.Plummer, J.Starr, C.R.Desbonnet, H.Soutter, J.Chang, J.R.Miller, K.Dillman, A.A.Miller, W.R.Roush. Structure Guided Development of Novel Thymidine Mimetics Targeting Pseudomonas Aeruginosa Thymidylate Kinase: From Hit to Lead Generation. J.Med.Chem. V. 55 852 2012.
ISSN: ISSN 0022-2623
PubMed: 22243413
DOI: 10.1021/JM201349F
Page generated: Thu Aug 15 12:40:17 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy