Calcium in PDB 7ax4: Human TYK2 Pseudokinase Domain (575-869) in Complex with 5-(4-Fluoro- Phenyl)-2-Ureido-Thiophene-3-Carboxylic Acid Amide

Enzymatic activity of Human TYK2 Pseudokinase Domain (575-869) in Complex with 5-(4-Fluoro- Phenyl)-2-Ureido-Thiophene-3-Carboxylic Acid Amide

All present enzymatic activity of Human TYK2 Pseudokinase Domain (575-869) in Complex with 5-(4-Fluoro- Phenyl)-2-Ureido-Thiophene-3-Carboxylic Acid Amide:
2.7.10.2;

Protein crystallography data

The structure of Human TYK2 Pseudokinase Domain (575-869) in Complex with 5-(4-Fluoro- Phenyl)-2-Ureido-Thiophene-3-Carboxylic Acid Amide, PDB code: 7ax4 was solved by P.Rowland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.41 / 2.12
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 50.6, 48.46, 121.35, 90, 92.95, 90
R / Rfree (%) 18.4 / 22.9

Other elements in 7ax4:

The structure of Human TYK2 Pseudokinase Domain (575-869) in Complex with 5-(4-Fluoro- Phenyl)-2-Ureido-Thiophene-3-Carboxylic Acid Amide also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Human TYK2 Pseudokinase Domain (575-869) in Complex with 5-(4-Fluoro- Phenyl)-2-Ureido-Thiophene-3-Carboxylic Acid Amide (pdb code 7ax4). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Human TYK2 Pseudokinase Domain (575-869) in Complex with 5-(4-Fluoro- Phenyl)-2-Ureido-Thiophene-3-Carboxylic Acid Amide, PDB code: 7ax4:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 7ax4

Go back to Calcium Binding Sites List in 7ax4
Calcium binding site 1 out of 2 in the Human TYK2 Pseudokinase Domain (575-869) in Complex with 5-(4-Fluoro- Phenyl)-2-Ureido-Thiophene-3-Carboxylic Acid Amide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Human TYK2 Pseudokinase Domain (575-869) in Complex with 5-(4-Fluoro- Phenyl)-2-Ureido-Thiophene-3-Carboxylic Acid Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca2001

b:41.9
occ:1.00
 O A:GLU702 2.1 46.2 1.0
O A:HOH2132 2.3 37.1 1.0
OD2 A:ASP810 2.3 51.4 1.0
O A:LEU699 2.3 26.4 1.0
O A:GLY704 2.3 49.4 1.0
OD1 A:ASP810 2.6 46.4 1.0
O A:HOH2134 2.7 41.6 1.0
CG A:ASP810 2.8 46.2 1.0
C A:GLU702 3.3 47.2 1.0
C A:GLY704 3.5 51.0 1.0
C A:LEU699 3.5 27.0 1.0
O A:HOH2171 3.7 60.0 1.0
CA A:GLU702 4.1 41.8 1.0
N A:GLY704 4.1 48.6 1.0
O A:HOH2189 4.2 44.7 1.0
O A:ARG700 4.2 31.4 1.0
N A:GLU702 4.2 40.4 1.0
CB A:ASP810 4.3 32.1 1.0
CB A:GLU702 4.3 42.3 1.0
C A:ARG703 4.3 51.9 1.0
N A:ARG703 4.4 46.0 1.0
C A:ARG700 4.4 32.3 1.0
CA A:GLY704 4.4 48.4 1.0
CA A:LEU699 4.4 22.1 1.0
N A:HIS705 4.5 47.4 1.0
N A:ARG700 4.5 24.4 1.0
CA A:ARG700 4.5 24.8 1.0
CA A:HIS705 4.6 45.9 1.0
CA A:ARG703 4.7 47.4 1.0
O A:ARG703 4.7 51.9 1.0
O A:ASP810 4.8 31.2 1.0
C A:ARG701 4.9 40.6 1.0
O A:HOH2111 4.9 46.6 1.0
O A:HOH2153 5.0 31.1 1.0

Calcium binding site 2 out of 2 in 7ax4

Go back to Calcium Binding Sites List in 7ax4
Calcium binding site 2 out of 2 in the Human TYK2 Pseudokinase Domain (575-869) in Complex with 5-(4-Fluoro- Phenyl)-2-Ureido-Thiophene-3-Carboxylic Acid Amide


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Human TYK2 Pseudokinase Domain (575-869) in Complex with 5-(4-Fluoro- Phenyl)-2-Ureido-Thiophene-3-Carboxylic Acid Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca2001

b:41.4
occ:1.00
 O B:GLU702 2.1 44.8 1.0
O B:HOH2129 2.1 38.3 1.0
O B:LEU699 2.3 26.1 1.0
OD2 B:ASP810 2.4 51.5 1.0
O B:GLY704 2.4 51.7 1.0
O B:HOH2158 2.6 43.5 1.0
OD1 B:ASP810 2.6 41.3 1.0
CG B:ASP810 2.8 43.0 1.0
C B:GLU702 3.3 45.6 1.0
C B:LEU699 3.5 26.6 1.0
C B:GLY704 3.6 54.0 1.0
CA B:GLU702 4.0 39.5 1.0
N B:GLY704 4.1 50.3 1.0
N B:GLU702 4.1 38.0 1.0
O B:ARG700 4.2 32.1 1.0
O B:HOH2198 4.2 68.5 1.0
CB B:GLU702 4.2 39.7 1.0
C B:ARG703 4.3 52.4 1.0
N B:ARG703 4.3 44.4 1.0
CB B:ASP810 4.3 29.5 1.0
O B:HOH2248 4.3 54.3 1.0
C B:ARG700 4.3 31.8 1.0
CA B:LEU699 4.4 23.3 1.0
N B:ARG700 4.4 24.0 1.0
CA B:GLY704 4.4 50.2 1.0
CA B:ARG700 4.5 24.4 1.0
N B:HIS705 4.5 52.0 1.0
CA B:HIS705 4.6 51.0 1.0
CA B:ARG703 4.6 45.7 1.0
O B:ARG703 4.7 52.0 1.0
O B:ASP810 4.8 30.1 1.0
C B:ARG701 4.8 39.5 1.0
O B:HOH2133 4.9 51.9 1.0
O B:HOH2146 4.9 28.9 1.0
N B:ARG701 5.0 30.6 1.0

Reference:

L.A.Greenhough, G.Clarke, A.N.Phillipou, F.Mazani, B.Karamshi, S.Rowe, P.Rowland, C.Messenger, C.P.Haslam, R.P.Bingham, P.D.Craggs. Reducing False Positives Through the Application of Fluorescence Lifetime Technology: A Comparative Study Using TYK2 Kinase As A Model System. Slas Discov 02472 2021.
ISSN: ISSN 2472-5560
PubMed: 33783261
DOI: 10.1177/24725552211002472
Page generated: Sat Apr 17 14:07:01 2021

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