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Fluorine in PDB 6hwt: Crystal Structure of P38ALPHA in Complex with A Reduced Photoswitchable 2-Azothiazol-Based Inhibitor (Compound 31)

Enzymatic activity of Crystal Structure of P38ALPHA in Complex with A Reduced Photoswitchable 2-Azothiazol-Based Inhibitor (Compound 31)

All present enzymatic activity of Crystal Structure of P38ALPHA in Complex with A Reduced Photoswitchable 2-Azothiazol-Based Inhibitor (Compound 31):
2.7.11.24;

Protein crystallography data

The structure of Crystal Structure of P38ALPHA in Complex with A Reduced Photoswitchable 2-Azothiazol-Based Inhibitor (Compound 31), PDB code: 6hwt was solved by M.P.Mueller, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.26 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 69.510, 69.810, 74.570, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 23.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of P38ALPHA in Complex with A Reduced Photoswitchable 2-Azothiazol-Based Inhibitor (Compound 31) (pdb code 6hwt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of P38ALPHA in Complex with A Reduced Photoswitchable 2-Azothiazol-Based Inhibitor (Compound 31), PDB code: 6hwt:

Fluorine binding site 1 out of 1 in 6hwt

Go back to Fluorine Binding Sites List in 6hwt
Fluorine binding site 1 out of 1 in the Crystal Structure of P38ALPHA in Complex with A Reduced Photoswitchable 2-Azothiazol-Based Inhibitor (Compound 31)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of P38ALPHA in Complex with A Reduced Photoswitchable 2-Azothiazol-Based Inhibitor (Compound 31) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:32.9
occ:1.00
 F38 A:GXH404 0.0 32.9 1.0
C37 A:GXH404 1.4 32.0 1.0
C36 A:GXH404 2.4 34.8 1.0
C39 A:GXH404 2.4 28.0 1.0
CG2 A:THR106 3.0 26.2 0.3
CB A:LEU104 3.1 24.7 1.0
C A:LEU104 3.2 26.4 1.0
N A:VAL105 3.3 24.4 1.0
O A:LEU104 3.4 26.6 1.0
C A:VAL105 3.5 26.5 1.0
C35 A:GXH404 3.7 33.7 1.0
C40 A:GXH404 3.7 26.4 1.0
N A:THR106 3.7 26.3 1.0
CA A:VAL105 3.7 23.2 1.0
CA A:LEU104 3.7 23.5 1.0
CG2 A:THR106 3.8 26.6 0.7
O A:VAL105 3.9 24.6 1.0
CB A:THR106 3.9 26.6 0.7
CB A:THR106 4.0 26.9 0.3
OG1 A:THR106 4.0 28.6 0.3
C34 A:GXH404 4.2 32.5 1.0
CD1 A:LEU86 4.2 30.2 1.0
CG A:LEU104 4.4 28.2 1.0
CA A:THR106 4.4 26.5 0.3
CA A:THR106 4.4 26.8 0.7
O A:ALA51 4.5 25.9 1.0
CD1 A:LEU104 4.5 30.8 1.0
CD1 A:LEU75 4.7 30.6 1.0
CB A:LYS53 4.7 28.0 1.0
N A:LEU104 4.9 24.9 1.0
N A:LYS53 5.0 24.5 1.0

Reference:

M.Schehr, C.Ianes, J.Weisner, L.Heintze, M.P.Muller, C.Pichlo, J.Charl, E.Brunstein, J.Ewert, M.Lehr, U.Baumann, D.Rauh, U.Knippschild, C.Peifer, R.Herges. 2-Azo-, 2-Diazocine-Thiazols and 2-Azo-Imidazoles As Photoswitchable Kinase Inhibitors: Limitations and Pitfalls of the Photoswitchable Inhibitor Approach. Photochem. Photobiol. Sci. V. 18 1398 2019.
ISSN: ISSN 1474-9092
PubMed: 30924488
DOI: 10.1039/C9PP00010K
Page generated: Thu Aug 1 21:19:32 2024

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