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: Sat Aug 3 00:11:10 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy