Atomistry » Fluorine » PDB 8sh9-8svz » 8sv9
Atomistry »
  Fluorine »
    PDB 8sh9-8svz »
      8sv9 »

Fluorine in PDB 8sv9: Crystal Structure of ULK1 Kinase Domain with Inhibitor Mr-2088

Enzymatic activity of Crystal Structure of ULK1 Kinase Domain with Inhibitor Mr-2088

All present enzymatic activity of Crystal Structure of ULK1 Kinase Domain with Inhibitor Mr-2088:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of ULK1 Kinase Domain with Inhibitor Mr-2088, PDB code: 8sv9 was solved by E.Schonbrunn, L.Sun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.18 / 2.30
Space group C 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 112.06, 139.96, 87.45, 90, 90, 90
R / Rfree (%) 21 / 24.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of ULK1 Kinase Domain with Inhibitor Mr-2088 (pdb code 8sv9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of ULK1 Kinase Domain with Inhibitor Mr-2088, PDB code: 8sv9:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8sv9

Go back to Fluorine Binding Sites List in 8sv9
Fluorine binding site 1 out of 6 in the Crystal Structure of ULK1 Kinase Domain with Inhibitor Mr-2088


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 ULK1 Kinase Domain with Inhibitor Mr-2088 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:50.2
occ:1.00
 F06 A:WXH301 0.0 50.2 1.0
C05 A:WXH301 1.4 44.7 1.0
F08 A:WXH301 2.3 45.5 1.0
F07 A:WXH301 2.3 44.8 1.0
C04 A:WXH301 2.4 41.4 1.0
N03 A:WXH301 2.7 48.4 1.0
N A:HIS24 3.3 44.1 1.0
O A:HIS24 3.3 48.5 1.0
C A:HIS24 3.3 49.7 1.0
NE2 A:GLN142 3.6 60.0 1.0
CA A:HIS24 3.6 46.6 1.0
N A:GLY25 3.8 57.0 1.0
C A:GLY23 3.9 48.7 1.0
C02 A:WXH301 4.1 39.6 1.0
CG2 A:VAL30 4.1 43.1 1.0
CA A:GLY23 4.3 44.6 1.0
CA A:GLY25 4.5 45.8 1.0
O A:GLY23 4.5 57.7 1.0
O01 A:WXH301 4.7 40.5 1.0
CD A:GLN142 4.8 65.8 1.0
C09 A:WXH301 5.0 43.9 1.0
O A:ALA28 5.0 41.4 1.0

Fluorine binding site 2 out of 6 in 8sv9

Go back to Fluorine Binding Sites List in 8sv9
Fluorine binding site 2 out of 6 in the Crystal Structure of ULK1 Kinase Domain with Inhibitor Mr-2088


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 ULK1 Kinase Domain with Inhibitor Mr-2088 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:44.8
occ:1.00
 F07 A:WXH301 0.0 44.8 1.0
C05 A:WXH301 1.4 44.7 1.0
F08 A:WXH301 2.3 45.5 1.0
F06 A:WXH301 2.3 50.2 1.0
C04 A:WXH301 2.4 41.4 1.0
O A:HOH457 3.1 44.5 1.0
O A:HOH443 3.3 34.9 1.0
CA A:GLY25 3.5 45.8 1.0
OD2 A:ASP165 3.6 52.1 1.0
N A:GLY25 3.6 57.0 1.0
N03 A:WXH301 3.7 48.4 1.0
NE2 A:GLN142 3.8 60.0 1.0
C A:HIS24 3.8 49.7 1.0
O A:HIS24 3.9 48.5 1.0
CG A:ASP165 4.3 41.0 1.0
CB A:ALA28 4.5 34.2 1.0
OD1 A:ASP165 4.7 45.0 1.0
O A:ALA28 4.7 41.4 1.0
CA A:HIS24 4.7 46.6 1.0
C A:GLY25 4.7 45.7 1.0
O A:HOH410 4.8 47.0 1.0
C02 A:WXH301 4.8 39.6 1.0
O01 A:WXH301 4.9 40.5 1.0
OD1 A:ASN143 4.9 37.1 1.0

Fluorine binding site 3 out of 6 in 8sv9

Go back to Fluorine Binding Sites List in 8sv9
Fluorine binding site 3 out of 6 in the Crystal Structure of ULK1 Kinase Domain with Inhibitor Mr-2088


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 ULK1 Kinase Domain with Inhibitor Mr-2088 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:45.5
occ:1.00
 F08 A:WXH301 0.0 45.5 1.0
C05 A:WXH301 1.4 44.7 1.0
F06 A:WXH301 2.3 50.2 1.0
F07 A:WXH301 2.3 44.8 1.0
C04 A:WXH301 2.4 41.4 1.0
N03 A:WXH301 2.8 48.4 1.0
CE A:LYS46 3.3 42.5 1.0
C02 A:WXH301 3.4 39.6 1.0
CG2 A:VAL30 3.4 43.1 1.0
CB A:ALA28 3.5 34.2 1.0
O01 A:WXH301 3.6 40.5 1.0
O A:HOH443 3.6 34.9 1.0
NZ A:LYS46 4.0 36.1 1.0
O A:ALA28 4.2 41.4 1.0
C A:ALA28 4.3 52.0 1.0
N A:GLY25 4.3 57.0 1.0
C A:HIS24 4.4 49.7 1.0
CA A:ALA28 4.5 46.3 1.0
C09 A:WXH301 4.6 43.9 1.0
CD A:LYS46 4.6 35.0 1.0
CA A:HIS24 4.6 46.6 1.0
O A:HOH457 4.6 44.5 1.0
N A:VAL29 4.7 47.2 1.0
OD2 A:ASP165 4.7 52.1 1.0
N A:HIS24 4.8 44.1 1.0
CG A:LYS46 4.8 34.5 1.0
CA A:GLY25 4.9 45.8 1.0
CB A:VAL30 4.9 44.1 1.0
O A:HIS24 4.9 48.5 1.0
CG A:ASP165 4.9 41.0 1.0
OD1 A:ASP165 4.9 45.0 1.0

Fluorine binding site 4 out of 6 in 8sv9

Go back to Fluorine Binding Sites List in 8sv9
Fluorine binding site 4 out of 6 in the Crystal Structure of ULK1 Kinase Domain with Inhibitor Mr-2088


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 ULK1 Kinase Domain with Inhibitor Mr-2088 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:66.5
occ:1.00
 F06 B:WXH301 0.0 66.5 1.0
C05 B:WXH301 1.4 52.6 1.0
F08 B:WXH301 2.3 49.5 1.0
F07 B:WXH301 2.3 44.6 1.0
C04 B:WXH301 2.4 46.8 1.0
N03 B:WXH301 2.8 46.0 1.0
C B:HIS24 3.1 57.8 1.0
N B:HIS24 3.2 60.1 1.0
O B:HIS24 3.3 56.5 1.0
CA B:HIS24 3.4 60.1 1.0
N B:GLY25 3.4 59.2 1.0
NE2 B:GLN142 3.5 47.5 0.5
C B:GLY23 3.8 54.9 1.0
C02 B:WXH301 4.1 43.8 1.0
CA B:GLY25 4.1 53.1 1.0
O B:HOH426 4.2 45.5 1.0
CG2 B:VAL30 4.2 45.9 1.0
O B:GLY23 4.3 51.0 1.0
CA B:GLY23 4.4 54.3 1.0
O01 B:WXH301 4.6 53.8 1.0
O B:ALA28 4.7 50.8 1.0
CD B:GLN142 4.8 47.2 0.5
CB B:HIS24 5.0 56.3 1.0

Fluorine binding site 5 out of 6 in 8sv9

Go back to Fluorine Binding Sites List in 8sv9
Fluorine binding site 5 out of 6 in the Crystal Structure of ULK1 Kinase Domain with Inhibitor Mr-2088


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of ULK1 Kinase Domain with Inhibitor Mr-2088 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:44.6
occ:1.00
 F07 B:WXH301 0.0 44.6 1.0
C05 B:WXH301 1.4 52.6 1.0
F08 B:WXH301 2.3 49.5 1.0
F06 B:WXH301 2.3 66.5 1.0
C04 B:WXH301 2.4 46.8 1.0
CA B:GLY25 3.4 53.1 1.0
N B:GLY25 3.4 59.2 1.0
N03 B:WXH301 3.7 46.0 1.0
C B:HIS24 3.9 57.8 1.0
OD2 B:ASP165 4.0 53.6 1.0
O B:HIS24 4.2 56.5 1.0
NE2 B:GLN142 4.2 47.5 0.5
CB B:ALA28 4.2 44.9 1.0
C B:GLY25 4.5 53.0 1.0
CG B:ASP165 4.5 45.4 1.0
O B:ALA28 4.5 50.8 1.0
O01 B:WXH301 4.7 53.8 1.0
C02 B:WXH301 4.7 43.8 1.0
CA B:HIS24 4.7 60.1 1.0
OD1 B:ASP165 4.7 43.2 1.0
NZ B:LYS46 5.0 39.6 1.0

Fluorine binding site 6 out of 6 in 8sv9

Go back to Fluorine Binding Sites List in 8sv9
Fluorine binding site 6 out of 6 in the Crystal Structure of ULK1 Kinase Domain with Inhibitor Mr-2088


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of ULK1 Kinase Domain with Inhibitor Mr-2088 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:49.5
occ:1.00
 F08 B:WXH301 0.0 49.5 1.0
C05 B:WXH301 1.4 52.6 1.0
F06 B:WXH301 2.3 66.5 1.0
F07 B:WXH301 2.3 44.6 1.0
C04 B:WXH301 2.4 46.8 1.0
N03 B:WXH301 2.8 46.0 1.0
C02 B:WXH301 3.3 43.8 1.0
O01 B:WXH301 3.3 53.8 1.0
CG2 B:VAL30 3.4 45.9 1.0
CB B:ALA28 3.5 44.9 1.0
CE B:LYS46 3.7 37.1 1.0
NZ B:LYS46 3.9 39.6 1.0
CD B:LYS46 4.3 40.6 1.0
N B:GLY25 4.3 59.2 1.0
O B:ALA28 4.3 50.8 1.0
C B:ALA28 4.4 50.5 1.0
C09 B:WXH301 4.5 39.8 1.0
CA B:ALA28 4.5 53.1 1.0
C B:HIS24 4.5 57.8 1.0
CA B:HIS24 4.6 60.1 1.0
CG B:LYS46 4.7 46.4 1.0
N B:HIS24 4.8 60.1 1.0
CB B:VAL30 4.9 42.9 1.0
N B:VAL29 4.9 45.1 1.0
CA B:GLY25 4.9 53.1 1.0
C B:GLY23 5.0 54.9 1.0
O B:GLY23 5.0 51.0 1.0

Reference:

A.Morozova, S.C.Chan, S.Bayle, L.Sun, D.Grassie, A.Iermolaieva, M.N.Kalaga, S.Frydman, S.Sansil, E.Schonbrunn, D.Duckett, A.Monastyrskyi. Development of Potent and Selective ULK1/2 Inhibitors Based on 7-Azaindole Scaffold with Favorable in Vivo Properties. Eur.J.Med.Chem. V. 266 16101 2024.
ISSN: ISSN 0223-5234
PubMed: 38232465
DOI: 10.1016/J.EJMECH.2023.116101
Page generated: Wed Jul 16 08:19:38 2025

Last articles

Mn in 9LJU
Mn in 9LJW
Mn in 9LJS
Mn in 9LJR
Mn in 9LJT
Mn in 9LJV
Mg in 9UA2
Mg in 9R96
Mg in 9VM1
Mg in 9P01
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy