Atomistry » Fluorine » PDB 6hcu-6hmp » 6hmp
Atomistry »
  Fluorine »
    PDB 6hcu-6hmp »
      6hmp »

Fluorine in PDB 6hmp: Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azoimidazole-Based Inhibitor (Compound 3)

Enzymatic activity of Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azoimidazole-Based Inhibitor (Compound 3)

All present enzymatic activity of Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azoimidazole-Based Inhibitor (Compound 3):
2.7.11.1; 2.7.11.26;

Protein crystallography data

The structure of Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azoimidazole-Based Inhibitor (Compound 3), PDB code: 6hmp was solved by C.Pichlo, M.Schehr, J.Charl, E.Brunstein, C.Peifer, U.Baumann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.53 / 2.04
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 48.819, 72.223, 89.161, 90.00, 103.21, 90.00
R / Rfree (%) 18.5 / 21.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azoimidazole-Based Inhibitor (Compound 3) (pdb code 6hmp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azoimidazole-Based Inhibitor (Compound 3), PDB code: 6hmp:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6hmp

Go back to Fluorine Binding Sites List in 6hmp
Fluorine binding site 1 out of 4 in the Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azoimidazole-Based Inhibitor (Compound 3)


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 Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azoimidazole-Based Inhibitor (Compound 3) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:0.1
occ:1.00
 F31 A:GEW301 0.0 0.1 1.0
C30 A:GEW301 1.4 1.0 1.0
HZ1 A:LYS130 2.3 79.5 1.0
C32 A:GEW301 2.4 0.7 1.0
C29 A:GEW301 2.4 0.8 1.0
H321 A:GEW301 2.6 0.3 1.0
H291 A:GEW301 2.6 0.6 1.0
HZ2 A:LYS130 2.8 79.5 1.0
NZ A:LYS130 2.9 66.2 1.0
HE3 A:LYS130 3.3 71.9 1.0
HZ3 A:LYS130 3.6 79.5 1.0
CE A:LYS130 3.6 59.9 1.0
C28 A:GEW301 3.6 0.9 1.0
C33 A:GEW301 3.7 0.6 1.0
HE2 A:LYS130 4.1 71.9 1.0
C27 A:GEW301 4.1 0.1 1.0
H281 A:GEW301 4.4 0.3 1.0
H331 A:GEW301 4.4 0.7 1.0
HB2 A:ASP132 4.6 45.5 1.0
HD2 A:LYS130 4.9 60.5 1.0
CD A:LYS130 4.9 50.4 1.0
HB3 A:ASP132 4.9 45.5 1.0
O A:SER17 4.9 90.1 1.0

Fluorine binding site 2 out of 4 in 6hmp

Go back to Fluorine Binding Sites List in 6hmp
Fluorine binding site 2 out of 4 in the Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azoimidazole-Based Inhibitor (Compound 3)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azoimidazole-Based Inhibitor (Compound 3) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:47.5
occ:1.00
 F40 A:GEW301 0.0 47.5 1.0
C39 A:GEW301 1.4 48.8 1.0
C41 A:GEW301 2.4 50.7 1.0
C38 A:GEW301 2.4 46.0 1.0
H411 A:GEW301 2.6 60.8 1.0
H381 A:GEW301 2.6 55.3 1.0
HB2 A:MET82 2.6 39.0 1.0
HE3 A:MET80 2.6 70.7 1.0
HG2 A:MET80 2.8 62.6 1.0
HB3 A:MET80 3.1 58.2 1.0
O A:MET80 3.1 45.1 1.0
HB2 A:LYS38 3.2 58.6 1.0
HB3 A:LYS38 3.3 58.6 1.0
HB3 A:MET82 3.3 39.0 1.0
HE3 A:MET82 3.3 48.0 1.0
CB A:MET82 3.4 32.5 1.0
CE A:MET80 3.4 58.9 1.0
HE2 A:MET80 3.5 70.7 1.0
H A:LYS38 3.5 58.1 1.0
C A:MET80 3.6 46.1 1.0
CG A:MET80 3.6 52.1 1.0
H A:MET82 3.6 46.4 1.0
C42 A:GEW301 3.7 47.0 1.0
C37 A:GEW301 3.7 42.9 1.0
CB A:LYS38 3.7 49.0 1.0
N A:MET82 3.7 38.6 1.0
CB A:MET80 3.7 48.4 1.0
HD12 A:ILE68 3.9 52.5 1.0
N A:LYS38 4.0 48.6 1.0
HA A:VAL81 4.1 52.6 1.0
O A:ALA36 4.1 45.6 1.0
C A:VAL81 4.1 43.2 1.0
N A:VAL81 4.1 46.9 1.0
C36 A:GEW301 4.1 42.9 1.0
CA A:MET82 4.2 34.8 1.0
HE1 A:MET80 4.2 70.7 1.0
CE A:MET82 4.2 40.0 1.0
SD A:MET80 4.3 57.4 1.0
CA A:MET80 4.3 46.5 1.0
CA A:VAL81 4.3 43.8 1.0
HA A:ILE37 4.3 61.1 1.0
HD2 A:LYS38 4.4 59.2 1.0
HG3 A:MET80 4.4 62.6 1.0
H421 A:GEW301 4.4 56.5 1.0
H371 A:GEW301 4.4 51.5 1.0
HD13 A:ILE68 4.5 52.5 1.0
CA A:LYS38 4.5 49.2 1.0
CD1 A:ILE68 4.5 43.7 1.0
CG A:MET82 4.5 33.7 1.0
HA A:MET82 4.5 41.7 1.0
HD3 A:LYS38 4.6 59.2 1.0
HB2 A:MET80 4.6 58.2 1.0
HD11 A:ILE68 4.6 52.5 1.0
SD A:MET82 4.7 36.2 1.0
HE1 A:MET82 4.7 48.0 1.0
H A:VAL81 4.7 56.3 1.0
C A:ILE37 4.7 48.4 1.0
O A:VAL81 4.8 46.0 1.0
C A:ALA36 4.8 44.7 1.0
CD A:LYS38 4.8 49.3 1.0
HG3 A:MET82 4.8 40.5 1.0
HG23 A:ILE68 4.9 50.8 1.0
HE2 A:MET82 4.9 48.0 1.0
CG A:LYS38 4.9 49.5 1.0
CA A:ILE37 4.9 50.9 1.0
H A:MET80 4.9 55.3 1.0
HB3 A:ALA36 4.9 50.1 1.0
HA A:MET80 5.0 55.8 1.0

Fluorine binding site 3 out of 4 in 6hmp

Go back to Fluorine Binding Sites List in 6hmp
Fluorine binding site 3 out of 4 in the Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azoimidazole-Based Inhibitor (Compound 3)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azoimidazole-Based Inhibitor (Compound 3) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:1.0
occ:0.98
 F31 B:GEW301 0.0 1.0 1.0
C30 B:GEW301 1.4 0.2 1.0
HZ3 B:LYS130 1.7 0.5 1.0
HZ1 B:LYS130 2.1 0.5 1.0
NZ B:LYS130 2.2 87.9 1.0
C32 B:GEW301 2.4 0.9 1.0
C29 B:GEW301 2.4 0.6 1.0
H321 B:GEW301 2.6 0.1 1.0
H291 B:GEW301 2.6 0.9 1.0
HE3 B:LYS130 2.9 85.7 1.0
HZ2 B:LYS130 2.9 0.5 1.0
CE B:LYS130 3.1 71.4 1.0
HE2 B:LYS130 3.6 85.7 1.0
C33 B:GEW301 3.6 0.6 1.0
C28 B:GEW301 3.7 0.4 1.0
C27 B:GEW301 4.2 0.8 1.0
HD2 B:LYS130 4.3 61.2 1.0
CD B:LYS130 4.3 50.9 1.0
H331 B:GEW301 4.4 0.2 1.0
H281 B:GEW301 4.4 0.1 1.0
OD2 B:ASP128 4.5 45.9 1.0
HB2 B:ASP132 4.6 60.9 1.0
HD3 B:LYS130 4.7 61.2 1.0
O B:SER17 4.8 79.2 1.0
HG1 B:THR176 4.9 55.8 1.0

Fluorine binding site 4 out of 4 in 6hmp

Go back to Fluorine Binding Sites List in 6hmp
Fluorine binding site 4 out of 4 in the Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azoimidazole-Based Inhibitor (Compound 3)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Casein Kinase I Delta in Complex with A Photoswitchable 2-Azoimidazole-Based Inhibitor (Compound 3) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:0.0
occ:0.98
 F40 B:GEW301 0.0 0.0 1.0
C39 B:GEW301 1.4 0.2 1.0
C38 B:GEW301 2.4 0.8 1.0
C41 B:GEW301 2.4 1.0 1.0
HG3 B:MET82 2.5 54.4 0.2
HE3 B:MET80 2.5 55.0 1.0
H381 B:GEW301 2.6 0.2 1.0
H411 B:GEW301 2.6 0.2 1.0
HB2 B:LYS38 2.9 62.9 1.0
HB3 B:LYS38 2.9 62.9 1.0
HB3 B:MET80 3.0 52.4 1.0
HG2 B:MET80 3.0 52.4 1.0
O B:MET80 3.0 42.0 1.0
HB2 B:MET82 3.1 50.0 0.8
HE2 B:MET80 3.2 55.0 1.0
CE B:MET80 3.3 45.8 1.0
HE3 B:MET82 3.3 62.8 0.8
CG B:MET82 3.3 45.3 0.2
CB B:LYS38 3.4 52.5 1.0
H B:LYS38 3.4 59.4 1.0
HD12 B:ILE68 3.6 86.1 1.0
C37 B:GEW301 3.7 0.1 1.0
C B:MET80 3.7 45.4 1.0
C42 B:GEW301 3.7 0.3 1.0
CG B:MET80 3.7 43.6 1.0
CB B:MET80 3.7 43.6 1.0
HB2 B:MET82 3.7 49.4 0.2
HB3 B:MET82 3.8 50.0 0.8
SD B:MET82 3.8 51.4 0.2
N B:LYS38 3.8 49.6 1.0
CB B:MET82 3.9 41.6 0.8
HE1 B:MET80 4.0 55.0 1.0
HG2 B:MET82 4.0 54.4 0.2
HD2 B:LYS38 4.0 66.3 1.0
CB B:MET82 4.0 41.1 0.2
HD11 B:ILE68 4.1 86.1 1.0
H B:MET82 4.1 48.9 0.2
C36 B:GEW301 4.2 0.4 1.0
CD1 B:ILE68 4.2 71.7 1.0
H B:MET82 4.2 48.8 0.8
N B:MET82 4.2 40.7 0.2
CA B:LYS38 4.2 51.1 1.0
N B:MET82 4.2 40.6 0.8
HD3 B:LYS38 4.2 66.3 1.0
SD B:MET80 4.3 44.2 1.0
CE B:MET82 4.3 52.3 0.8
HD13 B:ILE68 4.3 86.1 1.0
O B:ALA36 4.3 46.5 1.0
CA B:MET80 4.3 46.9 1.0
HA B:VAL81 4.3 57.2 1.0
HA B:ILE37 4.3 56.2 1.0
N B:VAL81 4.3 48.2 1.0
H371 B:GEW301 4.4 0.2 1.0
H421 B:GEW301 4.4 0.2 1.0
C B:VAL81 4.4 43.2 1.0
CD B:LYS38 4.4 55.4 1.0
HB2 B:MET80 4.5 52.4 1.0
CG B:LYS38 4.5 54.2 1.0
HG3 B:MET80 4.5 52.4 1.0
C B:ILE37 4.5 48.4 1.0
CA B:VAL81 4.6 47.6 1.0
CA B:MET82 4.6 39.5 0.2
CA B:MET82 4.6 39.5 0.8
HE1 B:MET82 4.7 62.8 0.8
HD11 B:LEU49 4.7 54.8 1.0
HE2 B:MET82 4.8 62.8 0.8
H B:MET80 4.8 61.5 1.0
HA B:MET82 4.8 47.5 0.2
CA B:ILE37 4.8 47.0 1.0
HA B:LYS38 4.9 61.2 1.0
C B:ALA36 4.9 46.2 1.0
HB3 B:MET82 4.9 49.4 0.2
H B:VAL81 4.9 57.9 1.0
CG B:MET82 5.0 44.3 0.8
HG23 B:ILE68 5.0 85.7 1.0
O B:VAL81 5.0 44.7 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: Tue Jul 15 12:21:13 2025

Last articles

Mn in 8DGE
Mn in 8DJY
Mn in 8DJV
Mn in 8DIP
Mn in 8DHN
Mn in 8DC9
Mn in 8DDE
Mn in 8DDB
Mn in 8DAI
Mn in 8DAL
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy