Bromine in PDB 6ft9: Crystal Structure of CLK1 in Complex with Inhibitor 16

Enzymatic activity of Crystal Structure of CLK1 in Complex with Inhibitor 16

All present enzymatic activity of Crystal Structure of CLK1 in Complex with Inhibitor 16:
2.7.12.1;

Protein crystallography data

The structure of Crystal Structure of CLK1 in Complex with Inhibitor 16, PDB code: 6ft9 was solved by A.Chaikuad, A.Walter, F.Von Delft, C.Bountra, C.H.Arrowsmith, A.M.Edwards, C.Kunick, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.11 / 1.87
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 56.400, 116.301, 91.330, 90.00, 98.98, 90.00
R / Rfree (%) 16.6 / 20.2

Other elements in 6ft9:

The structure of Crystal Structure of CLK1 in Complex with Inhibitor 16 also contains other interesting chemical elements:

Sodium (Na) 3 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of CLK1 in Complex with Inhibitor 16 (pdb code 6ft9). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the Crystal Structure of CLK1 in Complex with Inhibitor 16, PDB code: 6ft9:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in 6ft9

Go back to Bromine Binding Sites List in 6ft9
Bromine binding site 1 out of 6 in the Crystal Structure of CLK1 in Complex with Inhibitor 16


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of CLK1 in Complex with Inhibitor 16 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br501

b:49.5
occ:0.50
 BR A:E6W501 0.0 49.5 0.5
C12 A:E6W501 1.7 23.8 0.5
C12 A:E6W501 1.9 31.7 0.5
BR A:BR502 2.4 38.9 0.5
N A:E6W501 2.6 23.5 0.5
C5 A:E6W501 2.7 24.4 0.5
N A:E6W501 2.8 29.9 0.5
C5 A:E6W501 2.8 29.5 0.5
C6 A:E6W501 3.4 27.7 0.5
C6 A:E6W501 3.4 31.6 0.5
O A:LEU167 3.5 34.5 1.0
O A:HOH661 3.6 47.1 1.0
C13 A:E6W501 3.8 23.3 0.5
C7 A:E6W501 3.8 34.8 0.5
O A:HOH635 3.8 28.8 1.0
C A:LEU167 3.8 34.3 1.0
O A:HOH769 3.8 43.3 1.0
C4 A:E6W501 3.8 23.6 0.5
C7 A:E6W501 3.8 32.2 0.5
C13 A:E6W501 3.9 27.1 0.5
O A:HOH708 4.0 51.4 1.0
C4 A:E6W501 4.0 27.4 0.5
CB A:LEU167 4.0 29.9 1.0
C11 A:E6W501 4.2 28.9 0.5
C11 A:E6W501 4.3 31.5 0.5
N A:GLY168 4.3 33.4 1.0
CA A:GLY168 4.4 38.0 1.0
O A:HOH750 4.5 57.4 1.0
OD2 A:ASP250 4.5 49.3 1.0
CA A:LEU167 4.5 30.5 1.0
N A:SER247 4.7 24.6 1.0
CD2 A:LEU295 4.7 35.8 1.0
C8 A:E6W501 4.9 37.8 0.5
CB A:SER247 4.9 24.1 1.0
C8 A:E6W501 4.9 34.5 0.5
O A:GLY245 5.0 29.2 1.0

Bromine binding site 2 out of 6 in 6ft9

Go back to Bromine Binding Sites List in 6ft9
Bromine binding site 2 out of 6 in the Crystal Structure of CLK1 in Complex with Inhibitor 16


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of CLK1 in Complex with Inhibitor 16 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br502

b:38.9
occ:0.50
 BR A:E6W501 2.4 49.5 0.5
OD2 A:ASP250 2.6 49.3 1.0
O A:HOH661 3.0 47.1 1.0
N A:SER247 3.2 24.6 1.0
O A:HOH769 3.6 43.3 1.0
O A:HOH708 3.6 51.4 1.0
CG A:ASP250 3.6 39.1 1.0
OG A:SER247 3.7 24.1 1.0
CB A:SER247 3.9 24.1 1.0
CB A:ASP250 3.9 32.6 1.0
CA A:LEU246 3.9 30.0 1.0
C A:LEU246 4.0 25.7 1.0
O A:LEU167 4.0 34.5 1.0
CA A:SER247 4.1 23.6 1.0
CD2 A:LEU246 4.1 41.0 1.0
C12 A:E6W501 4.1 23.8 0.5
C12 A:E6W501 4.2 31.7 0.5
O A:HOH750 4.3 57.4 1.0
CB A:LEU246 4.5 31.2 1.0
OD1 A:ASP250 4.7 44.9 1.0
N A:E6W501 4.8 23.5 0.5
O A:HOH635 4.8 28.8 1.0
O A:GLY245 4.9 29.2 1.0
N A:E6W501 4.9 29.9 0.5
C A:LEU167 4.9 34.3 1.0
CG A:LEU246 5.0 40.0 1.0
C5 A:E6W501 5.0 24.4 0.5

Bromine binding site 3 out of 6 in 6ft9

Go back to Bromine Binding Sites List in 6ft9
Bromine binding site 3 out of 6 in the Crystal Structure of CLK1 in Complex with Inhibitor 16


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of CLK1 in Complex with Inhibitor 16 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br501

b:55.5
occ:0.50
 BR B:E6W501 0.0 55.5 0.5
C12 B:E6W501 1.8 25.9 0.5
C12 B:E6W501 1.9 35.2 0.5
BR B:BR502 2.5 50.8 0.5
N B:E6W501 2.7 26.7 0.5
N B:E6W501 2.8 33.8 0.5
C5 B:E6W501 2.8 25.6 0.5
C5 B:E6W501 2.9 32.4 0.5
O B:LEU167 3.4 45.8 1.0
C6 B:E6W501 3.5 31.1 0.5
C6 B:E6W501 3.5 36.0 0.5
O B:HOH755 3.6 45.2 1.0
C B:LEU167 3.7 43.5 1.0
O B:HOH668 3.7 31.6 1.0
C7 B:E6W501 3.8 35.6 0.5
C7 B:E6W501 3.8 31.6 0.5
C13 B:E6W501 3.8 24.3 0.5
CB B:LEU167 3.9 34.8 1.0
C4 B:E6W501 3.9 26.0 0.5
C13 B:E6W501 3.9 28.5 0.5
N B:GLY168 4.0 42.8 1.0
C4 B:E6W501 4.0 30.8 0.5
CA B:GLY168 4.1 41.8 1.0
C11 B:E6W501 4.4 33.3 0.5
CA B:LEU167 4.4 37.3 1.0
C11 B:E6W501 4.4 37.5 0.5
O B:GLY245 4.8 32.6 1.0
CD2 B:LEU295 4.8 36.0 1.0
OD2 B:ASP250 4.9 60.0 1.0
N B:SER247 4.9 29.2 1.0
C8 B:E6W501 4.9 39.1 0.5
C8 B:E6W501 4.9 35.4 0.5

Bromine binding site 4 out of 6 in 6ft9

Go back to Bromine Binding Sites List in 6ft9
Bromine binding site 4 out of 6 in the Crystal Structure of CLK1 in Complex with Inhibitor 16


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of CLK1 in Complex with Inhibitor 16 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br502

b:50.8
occ:0.50
 BR B:E6W501 2.5 55.5 0.5
OD2 B:ASP250 2.9 60.0 1.0
N B:SER247 3.2 29.2 1.0
O B:HOH755 3.6 45.2 1.0
CA B:LEU246 3.7 38.0 1.0
CG B:ASP250 3.8 45.9 1.0
C B:LEU246 3.9 31.8 1.0
OG B:SER247 4.0 28.0 1.0
O B:LEU167 4.0 45.8 1.0
CB B:ASP250 4.0 39.1 1.0
CB B:SER247 4.0 26.4 1.0
CD2 B:LEU246 4.1 61.7 1.0
CA B:SER247 4.2 28.8 1.0
C12 B:E6W501 4.2 35.2 0.5
C12 B:E6W501 4.2 25.9 0.5
O B:HOH672 4.3 60.8 1.0
CB B:LEU246 4.5 46.1 1.0
O B:GLY245 4.7 32.6 1.0
N B:LEU246 4.8 36.7 1.0
O B:HOH668 4.9 31.6 1.0
CG B:LEU246 4.9 59.7 1.0
N B:E6W501 4.9 26.7 0.5
OD1 B:ASP250 4.9 56.2 1.0
C B:LEU167 4.9 43.5 1.0
N B:E6W501 5.0 33.8 0.5
C5 B:E6W501 5.0 25.6 0.5

Bromine binding site 5 out of 6 in 6ft9

Go back to Bromine Binding Sites List in 6ft9
Bromine binding site 5 out of 6 in the Crystal Structure of CLK1 in Complex with Inhibitor 16


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of CLK1 in Complex with Inhibitor 16 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br501

b:43.3
occ:0.50
 BR C:E6W501 0.0 43.3 0.5
C12 C:E6W501 1.8 22.6 0.5
C12 C:E6W501 1.9 30.0 0.5
BR C:BR502 2.6 36.5 0.5
C5 C:E6W501 2.7 22.9 0.5
N C:E6W501 2.8 22.4 0.5
N C:E6W501 2.8 27.7 0.5
C5 C:E6W501 2.9 28.0 0.5
C6 C:E6W501 3.3 26.0 0.5
O C:LEU167 3.4 32.5 1.0
O C:HOH650 3.5 35.3 1.0
C6 C:E6W501 3.5 30.1 0.5
C C:LEU167 3.8 29.0 1.0
C11 C:E6W501 3.8 30.0 0.5
C13 C:E6W501 3.9 21.2 0.5
C4 C:E6W501 3.9 21.1 0.5
C11 C:E6W501 3.9 32.9 0.5
O C:HOH656 3.9 26.0 1.0
C13 C:E6W501 4.0 24.7 0.5
C4 C:E6W501 4.0 24.7 0.5
CB C:LEU167 4.1 24.7 1.0
C7 C:E6W501 4.1 29.7 0.5
O C:HOH626 4.2 47.7 1.0
O C:HOH775 4.2 39.4 1.0
N C:GLY168 4.2 29.8 1.0
C7 C:E6W501 4.3 32.5 0.5
CA C:GLY168 4.4 30.6 1.0
O C:HOH735 4.4 66.2 1.0
OD2 C:ASP250 4.5 38.3 1.0
CA C:LEU167 4.5 25.8 1.0
N C:SER247 4.6 22.6 1.0
CD2 C:LEU295 4.8 32.8 1.0
CB C:SER247 4.8 21.7 1.0
C10 C:E6W501 4.9 30.3 0.5
C10 C:E6W501 4.9 32.9 0.5

Bromine binding site 6 out of 6 in 6ft9

Go back to Bromine Binding Sites List in 6ft9
Bromine binding site 6 out of 6 in the Crystal Structure of CLK1 in Complex with Inhibitor 16


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of CLK1 in Complex with Inhibitor 16 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br502

b:36.5
occ:0.50
 BR C:E6W501 2.6 43.3 0.5
OD2 C:ASP250 2.6 38.3 1.0
O C:HOH650 2.7 35.3 1.0
N C:SER247 3.2 22.6 1.0
CG C:ASP250 3.5 33.0 1.0
O C:HOH626 3.6 47.7 1.0
OG C:SER247 3.7 21.9 1.0
CB C:ASP250 3.7 28.7 1.0
CB C:SER247 3.9 21.7 1.0
CA C:LEU246 3.9 24.8 1.0
O C:LEU167 3.9 32.5 1.0
C C:LEU246 4.0 23.7 1.0
O C:HOH775 4.0 39.4 1.0
CD2 C:LEU246 4.0 33.7 1.0
CA C:SER247 4.1 23.1 1.0
O C:HOH735 4.1 66.2 1.0
C12 C:E6W501 4.3 22.6 0.5
C12 C:E6W501 4.3 30.0 0.5
CB C:LEU246 4.4 28.3 1.0
OD1 C:ASP250 4.7 37.9 1.0
CG C:LEU246 4.9 34.1 1.0
O C:HOH656 4.9 26.0 1.0
O C:GLY245 4.9 24.2 1.0
C C:LEU167 5.0 29.0 1.0
N C:E6W501 5.0 22.4 0.5
N C:LEU246 5.0 22.7 1.0

Reference:

A.Walter, A.Chaikuad, R.Helmer, N.Loaec, L.Preu, I.Ott, S.Knapp, L.Meijer, C.Kunick. Molecular Structures of CDC2-Like Kinases in Complex with A New Inhibitor Chemotype. Plos One V. 13 96761 2018.
ISSN: ESSN 1932-6203
PubMed: 29723265
DOI: 10.1371/JOURNAL.PONE.0196761
Page generated: Sat Dec 12 02:33:36 2020

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