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Fluorine 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:

Calcium (Ca) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine 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 Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7ax4

Go back to Fluorine Binding Sites List in 7ax4
Fluorine 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 Fluorine with other atoms in the F 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:F2000

b:28.1
occ:1.00
 FAE A:NM72000 0.0 28.1 1.0
CAO A:NM72000 1.4 25.0 1.0
CAF A:NM72000 2.3 24.7 1.0
CAG A:NM72000 2.4 22.2 1.0
O A:HOH2240 3.3 31.6 1.0
O A:HOH2241 3.3 38.4 1.0
O A:GLN597 3.4 24.2 1.0
N A:GLN597 3.5 21.0 1.0
CA A:GLY596 3.5 20.8 1.0
NH2 A:ARG738 3.5 28.2 1.0
CAH A:NM72000 3.6 22.6 1.0
CAI A:NM72000 3.6 19.0 1.0
O A:HOH2107 3.7 32.4 1.0
C A:GLY596 3.8 24.4 1.0
O A:LEU595 4.0 26.0 1.0
CAP A:NM72000 4.1 19.6 1.0
C A:GLN597 4.2 24.8 1.0
N A:GLY596 4.3 21.2 1.0
CZ A:ARG738 4.4 41.1 1.0
CA A:GLN597 4.4 19.8 1.0
C A:LEU595 4.5 25.6 1.0
CD A:ARG738 4.7 27.7 1.0
O A:GLY596 4.8 24.9 1.0
NE A:ARG738 4.9 33.0 1.0
O A:HOH2301 5.0 32.6 1.0

Fluorine binding site 2 out of 2 in 7ax4

Go back to Fluorine Binding Sites List in 7ax4
Fluorine 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 Fluorine with other atoms in the F 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:F2000

b:32.2
occ:1.00
 FAE B:NM72000 0.0 32.2 1.0
CAO B:NM72000 1.4 28.0 1.0
CAF B:NM72000 2.3 28.7 1.0
CAG B:NM72000 2.3 25.3 1.0
NH2 B:ARG738 3.3 29.9 1.0
O B:HOH2272 3.4 44.6 1.0
O B:GLN597 3.4 24.9 1.0
N B:GLN597 3.5 23.9 1.0
CA B:GLY596 3.5 20.7 1.0
O B:HOH2232 3.5 41.0 1.0
CAH B:NM72000 3.6 26.6 1.0
O B:HOH2104 3.6 30.6 1.0
CAI B:NM72000 3.6 22.8 1.0
C B:GLY596 3.8 26.0 1.0
O B:LEU595 4.0 27.0 1.0
CAP B:NM72000 4.1 22.8 1.0
C B:GLN597 4.2 25.7 1.0
N B:GLY596 4.3 21.3 1.0
CZ B:ARG738 4.4 46.1 1.0
CA B:GLN597 4.4 23.2 1.0
C B:LEU595 4.5 25.8 1.0
CD B:ARG738 4.6 20.8 1.0
O B:GLY596 4.8 26.4 1.0
NE B:ARG738 4.8 35.4 1.0
O B:HOH2298 4.9 26.4 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: Fri Aug 2 05:47:20 2024

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