Atomistry » Fluorine » PDB 6hmp-6i77 » 6hwu
Atomistry »
  Fluorine »
    PDB 6hmp-6i77 »
      6hwu »

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

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

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

Protein crystallography data

The structure of Crystal Structure of P38ALPHA in Complex with A Photoswitchable 2- Azothiazol-Based Inhibitor (Compound 2), PDB code: 6hwu 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) 49.70 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.670, 74.690, 77.240, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 24.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of P38ALPHA in Complex with A Photoswitchable 2- Azothiazol-Based Inhibitor (Compound 2) (pdb code 6hwu). 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 Photoswitchable 2- Azothiazol-Based Inhibitor (Compound 2), PDB code: 6hwu:

Fluorine binding site 1 out of 1 in 6hwu

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


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 Photoswitchable 2- Azothiazol-Based Inhibitor (Compound 2) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:44.8
occ:1.00
 F38 A:GE5404 0.0 44.8 1.0
C37 A:GE5404 1.4 46.5 1.0
C36 A:GE5404 2.4 46.3 1.0
C39 A:GE5404 2.4 48.3 1.0
CB A:LEU104 3.2 30.9 1.0
C A:LEU104 3.2 39.3 1.0
N A:VAL105 3.3 36.9 1.0
C A:VAL105 3.4 40.2 1.0
O A:LEU104 3.4 41.8 1.0
N A:THR106 3.6 37.9 1.0
CG2 A:THR106 3.6 29.0 1.0
O A:VAL105 3.7 40.2 1.0
CA A:VAL105 3.7 34.7 1.0
C35 A:GE5404 3.7 49.2 1.0
C40 A:GE5404 3.7 50.9 1.0
CB A:THR106 3.7 38.4 1.0
CA A:LEU104 3.8 34.6 1.0
CD1 A:LEU86 4.1 32.9 1.0
C34 A:GE5404 4.2 54.0 1.0
CA A:THR106 4.3 38.5 1.0
O A:ALA51 4.5 49.5 1.0
CG A:LEU104 4.5 37.4 1.0
CD1 A:LEU104 4.7 40.1 1.0
CD1 A:LEU75 4.7 30.1 1.0
OG1 A:THR106 5.0 39.6 1.0
N A:LEU104 5.0 37.9 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 21:19:47 2024

Last articles

Cl in 4ACF
Cl in 4AGA
Cl in 4AF8
Cl in 4AC2
Cl in 4ADG
Cl in 4ADN
Cl in 4A97
Cl in 4ABV
Cl in 4AA8
Cl in 4ABU
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy