Fluorine in PDB 8p5g: Kinase Domain of Wild Type Human ULK1 in Complex with Compound CCT241533

Enzymatic activity of Kinase Domain of Wild Type Human ULK1 in Complex with Compound CCT241533

All present enzymatic activity of Kinase Domain of Wild Type Human ULK1 in Complex with Compound CCT241533:
2.7.11.1;

Protein crystallography data

The structure of Kinase Domain of Wild Type Human ULK1 in Complex with Compound CCT241533, PDB code: 8p5g was solved by T.Battista, M.S.Semrau, A.Heroux, G.Lolli, P.Storici, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 67.38 / 2.02
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 95.8, 111.67, 84.5, 90, 90, 90
R / Rfree (%) 18.4 / 22.7

Other elements in 8p5g:

The structure of Kinase Domain of Wild Type Human ULK1 in Complex with Compound CCT241533 also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms
Sodium (Na) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Kinase Domain of Wild Type Human ULK1 in Complex with Compound CCT241533 (pdb code 8p5g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Kinase Domain of Wild Type Human ULK1 in Complex with Compound CCT241533, PDB code: 8p5g:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 8p5g

Go back to Fluorine Binding Sites List in 8p5g
Fluorine binding site 1 out of 2 in the Kinase Domain of Wild Type Human ULK1 in Complex with Compound CCT241533


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Kinase Domain of Wild Type Human ULK1 in Complex with Compound CCT241533 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:50.0
occ:1.00
F27 A:XBJ301 0.0 50.0 1.0
C25 A:XBJ301 1.4 45.8 1.0
C24 A:XBJ301 2.3 39.6 1.0
C26 A:XBJ301 2.4 42.6 1.0
H24 A:XBJ301 2.5 41.2 1.0
H26 A:XBJ301 2.5 42.5 1.0
HE3 A:MET92 2.8 45.1 1.0
HE2 A:MET92 3.0 45.0 1.0
CE A:MET92 3.3 45.3 1.0
HD2 A:LYS46 3.3 52.7 1.0
O A:HOH406 3.5 44.7 1.0
C23 A:XBJ301 3.6 40.6 1.0
C21 A:XBJ301 3.6 39.8 1.0
HD11 A:LEU145 3.6 42.1 1.0
HB1 A:ALA164 3.8 34.9 1.0
OD1 A:ASP165 3.9 61.0 1.0
SD A:MET92 3.9 44.7 1.0
HZ2 A:LYS46 4.0 58.1 1.0
C22 A:XBJ301 4.1 38.6 1.0
HG21 A:VAL76 4.1 40.4 0.5
HE1 A:MET92 4.1 45.1 1.0
CD A:LYS46 4.2 51.5 1.0
HG21 A:VAL30 4.2 46.6 1.0
HD3 A:LYS46 4.3 52.7 1.0
H23 A:XBJ301 4.3 39.9 1.0
HG13 A:VAL30 4.4 41.5 1.0
HG13 A:VAL76 4.4 39.3 0.5
HB2 A:LYS46 4.4 39.7 1.0
HD12 A:LEU145 4.4 42.1 1.0
CD1 A:LEU145 4.4 42.9 1.0
CB A:ALA164 4.7 35.1 1.0
HB2 A:MET92 4.7 39.8 1.0
HG13 A:VAL76 4.7 37.4 0.5
NZ A:LYS46 4.8 56.9 1.0
HB3 A:ALA44 4.8 37.0 1.0
H A:ASP165 4.8 35.4 1.0
HG23 A:VAL30 4.8 46.6 1.0
HD13 A:LEU145 4.8 42.0 1.0
HG11 A:VAL30 4.8 41.5 1.0
HG21 A:VAL76 4.8 37.9 0.5
HB2 A:ALA164 4.8 34.9 1.0
C07 A:XBJ301 4.9 33.7 1.0
HB3 A:ALA164 4.9 34.9 1.0
HB1 A:ALA44 4.9 37.0 1.0
CE A:LYS46 4.9 60.7 1.0
CG2 A:VAL30 5.0 49.5 1.0
N08 A:XBJ301 5.0 36.0 1.0
H161 A:XBJ301 5.0 41.8 1.0

Fluorine binding site 2 out of 2 in 8p5g

Go back to Fluorine Binding Sites List in 8p5g
Fluorine binding site 2 out of 2 in the Kinase Domain of Wild Type Human ULK1 in Complex with Compound CCT241533


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Kinase Domain of Wild Type Human ULK1 in Complex with Compound CCT241533 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:58.2
occ:1.00
F27 B:XBJ301 0.0 58.2 1.0
C25 B:XBJ301 1.4 49.9 1.0
C24 B:XBJ301 2.4 48.5 1.0
C26 B:XBJ301 2.4 48.0 1.0
H24 B:XBJ301 2.5 48.9 1.0
H26 B:XBJ301 2.6 49.3 1.0
HE3 B:MET92 2.7 52.1 1.0
HE2 B:MET92 2.7 52.0 1.0
CE B:MET92 3.1 51.6 1.0
HD2 B:LYS46 3.2 56.7 1.0
O B:HOH419 3.4 50.6 1.0
HD11 B:LEU145 3.6 53.2 1.0
HZ2 B:LYS46 3.6 60.1 1.0
C23 B:XBJ301 3.6 48.7 1.0
C21 B:XBJ301 3.6 51.5 1.0
SD B:MET92 3.8 53.2 1.0
HG21 B:VAL76 3.9 44.4 0.5
HB1 B:ALA164 3.9 42.9 1.0
HE1 B:MET92 3.9 52.0 1.0
C22 B:XBJ301 4.1 47.4 1.0
CD B:LYS46 4.1 56.4 1.0
HG21 B:VAL30 4.1 48.2 1.0
OD1 B:ASP165 4.2 45.2 0.5
HD12 B:LEU145 4.2 53.1 1.0
HD3 B:LYS46 4.3 56.8 1.0
NZ B:LYS46 4.3 59.5 1.0
HG13 B:VAL30 4.3 43.7 1.0
CD1 B:LEU145 4.3 55.1 1.0
HZ1 B:LYS46 4.3 60.1 1.0
HB2 B:LYS46 4.4 47.8 1.0
H23 B:XBJ301 4.4 48.4 1.0
HG21 B:VAL76 4.5 52.9 0.5
HG13 B:VAL76 4.5 52.3 0.5
HB2 B:MET92 4.5 51.5 1.0
HG13 B:VAL76 4.5 49.0 0.5
HG23 B:VAL30 4.7 48.2 1.0
HD13 B:LEU145 4.7 53.1 1.0
HG11 B:VAL30 4.8 43.7 1.0
CE B:LYS46 4.8 61.7 1.0
HB3 B:ALA44 4.8 44.5 1.0
CB B:ALA164 4.8 42.8 1.0
HB3 B:MET92 4.8 51.5 1.0
C07 B:XBJ301 4.9 50.0 1.0
CG2 B:VAL30 4.9 50.6 1.0
CG2 B:VAL76 4.9 43.9 0.5
HB1 B:ALA44 4.9 44.5 1.0
H B:ASP165 4.9 40.0 1.0
HB2 B:ALA164 4.9 43.0 1.0
HE3 B:LYS46 4.9 59.9 1.0
N08 B:XBJ301 5.0 46.3 1.0
CG1 B:VAL30 5.0 44.0 1.0
HD23 B:LEU145 5.0 50.8 1.0

Reference:

T.Battista, M.S.Semrau, G.Lolli, P.Storici. Crystal Structures of ULK1 in Complex with Kcgs Compounds To Be Published.
Page generated: Fri Aug 2 21:48:21 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy