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Calcium in PDB 4e5u: The Crystal Structure of Thymidylate Kinase From Pseudomonas Aeruginosa PAO1 in Complex with Thymidine Monophosphate.

Enzymatic activity of The Crystal Structure of Thymidylate Kinase From Pseudomonas Aeruginosa PAO1 in Complex with Thymidine Monophosphate.

All present enzymatic activity of The Crystal Structure of Thymidylate Kinase From Pseudomonas Aeruginosa PAO1 in Complex with Thymidine Monophosphate.:
2.7.4.9;

Protein crystallography data

The structure of The Crystal Structure of Thymidylate Kinase From Pseudomonas Aeruginosa PAO1 in Complex with Thymidine Monophosphate., PDB code: 4e5u was solved by K.Tan, G.Joachimiak, R.Jedrzejczak, J.Sacchettini, A.Joachimiak, Midwestcenter For Structural Genomics (Mcsg), Structures Of Mtb Proteinsconferring Susceptibility To Known Mtb Inhibitors (Mtbi), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.96 / 1.81
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.132, 57.399, 149.952, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 23.1

Calcium Binding Sites:

The binding sites of Calcium atom in the The Crystal Structure of Thymidylate Kinase From Pseudomonas Aeruginosa PAO1 in Complex with Thymidine Monophosphate. (pdb code 4e5u). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the The Crystal Structure of Thymidylate Kinase From Pseudomonas Aeruginosa PAO1 in Complex with Thymidine Monophosphate., PDB code: 4e5u:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 4e5u

Go back to Calcium Binding Sites List in 4e5u
Calcium binding site 1 out of 3 in the The Crystal Structure of Thymidylate Kinase From Pseudomonas Aeruginosa PAO1 in Complex with Thymidine Monophosphate.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of The Crystal Structure of Thymidylate Kinase From Pseudomonas Aeruginosa PAO1 in Complex with Thymidine Monophosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca302

b:39.5
occ:1.00
 OE1 A:GLU12 2.4 43.4 1.0
OE1 A:GLU156 2.5 40.8 1.0
O2P A:TMP301 2.5 33.6 1.0
O A:HOH484 2.6 37.7 1.0
O A:HOH499 2.7 41.1 1.0
O A:HOH483 2.7 47.3 1.0
CD A:GLU156 3.5 48.6 1.0
CD A:GLU12 3.7 50.6 1.0
CG A:GLU156 3.7 45.6 1.0
P A:TMP301 3.7 34.1 1.0
O3P A:TMP301 3.9 26.8 1.0
O3' A:TMP301 4.1 34.5 1.0
C3' A:TMP301 4.2 31.0 1.0
OD2 A:ASP153 4.3 41.1 1.0
C5' A:TMP301 4.4 34.2 1.0
OE2 A:GLU12 4.4 43.8 1.0
O5' A:TMP301 4.5 31.5 1.0
O A:HOH479 4.5 44.0 1.0
CB A:GLU12 4.6 59.4 1.0
OE2 A:GLU156 4.6 45.1 1.0
CG A:GLU12 4.7 51.4 1.0
C4' A:TMP301 4.7 33.8 1.0
O1P A:TMP301 4.8 35.3 1.0
CA A:GLU12 4.9 56.7 1.0
O A:GLU12 4.9 59.6 1.0

Calcium binding site 2 out of 3 in 4e5u

Go back to Calcium Binding Sites List in 4e5u
Calcium binding site 2 out of 3 in the The Crystal Structure of Thymidylate Kinase From Pseudomonas Aeruginosa PAO1 in Complex with Thymidine Monophosphate.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of The Crystal Structure of Thymidylate Kinase From Pseudomonas Aeruginosa PAO1 in Complex with Thymidine Monophosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca302

b:27.7
occ:1.00
 OE2 B:GLU12 2.3 37.4 1.0
O B:HOH437 2.4 26.5 1.0
O1P B:TMP301 2.5 28.9 1.0
O B:HOH500 2.5 31.0 1.0
O B:HOH501 2.5 33.0 1.0
OE2 B:GLU156 2.6 35.4 1.0
CD B:GLU12 3.5 34.1 1.0
CD B:GLU156 3.5 36.0 1.0
P B:TMP301 3.7 29.4 1.0
CG B:GLU156 3.8 29.4 1.0
O2P B:TMP301 3.8 24.9 1.0
O B:HOH426 3.9 35.5 1.0
O B:HOH512 3.9 36.5 1.0
OE1 B:GLU12 4.1 31.5 1.0
O3' B:TMP301 4.2 24.0 1.0
OD2 B:ASP153 4.3 35.1 1.0
C5' B:TMP301 4.3 25.4 1.0
C3' B:TMP301 4.4 20.4 1.0
O5' B:TMP301 4.5 27.4 1.0
O B:HOH469 4.5 34.7 1.0
OE1 B:GLU156 4.6 36.8 1.0
CB B:ALA146 4.7 49.7 1.0
CG B:GLU12 4.7 34.9 1.0
O3P B:TMP301 4.8 27.8 1.0
C4' B:TMP301 4.8 25.4 1.0

Calcium binding site 3 out of 3 in 4e5u

Go back to Calcium Binding Sites List in 4e5u
Calcium binding site 3 out of 3 in the The Crystal Structure of Thymidylate Kinase From Pseudomonas Aeruginosa PAO1 in Complex with Thymidine Monophosphate.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of The Crystal Structure of Thymidylate Kinase From Pseudomonas Aeruginosa PAO1 in Complex with Thymidine Monophosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca303

b:37.1
occ:1.00
 O B:ALA146 2.6 46.0 1.0
O B:HOH512 2.6 36.5 1.0
O B:HOH513 2.7 35.7 1.0
O B:HOH515 2.7 41.4 1.0
O B:HOH474 2.7 33.9 1.0
O B:ARG149 2.7 65.2 1.0
C B:ALA146 3.7 49.6 1.0
C B:ARG149 3.8 62.5 1.0
O B:HOH514 4.0 34.1 1.0
N B:ARG149 4.2 58.3 1.0
CA B:ALA146 4.4 50.3 1.0
OE2 B:GLU156 4.5 35.4 1.0
CA B:ARG149 4.5 62.1 1.0
OE1 B:GLU156 4.5 36.8 1.0
N B:GLY150 4.7 64.8 1.0
N B:ALA147 4.7 44.5 1.0
O B:ARG145 4.7 48.5 1.0
O B:GLY150 4.8 66.7 1.0
CA B:GLY150 4.8 63.5 1.0
C B:ALA147 4.8 50.9 1.0
CA B:ALA147 4.9 48.5 1.0
CD B:GLU156 4.9 36.0 1.0
C B:GLY150 4.9 65.9 1.0
CB B:ARG149 5.0 61.5 1.0
N B:ALA148 5.0 55.3 1.0

Reference:

K.Tan, G.Joachimiak, R.Jedrzejczak, J.Sacchettini, A.Joachimiak. The Crystal Structure of Thymidylate Kinase From Pseudomonas Aeruginosa PAO1 in Complex with Thymidine Monophosphate. To Be Published.
Page generated: Tue Jul 8 19:40:11 2025

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