Chlorine in PDB 8r4u: Structure of Salt-Inducible Kinase 3 with Inhibitors
Protein crystallography data
The structure of Structure of Salt-Inducible Kinase 3 with Inhibitors, PDB code: 8r4u
was solved by
H.Kack,
L.Oster,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
114.84 /
2.42
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
63.074,
112.841,
127.118,
66.32,
81.42,
90.1
|
R / Rfree (%)
|
22.8 /
26.5
|
Other elements in 8r4u:
The structure of Structure of Salt-Inducible Kinase 3 with Inhibitors also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Structure of Salt-Inducible Kinase 3 with Inhibitors
(pdb code 8r4u). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the
Structure of Salt-Inducible Kinase 3 with Inhibitors, PDB code: 8r4u:
Jump to Chlorine binding site number:
1;
2;
3;
4;
Chlorine binding site 1 out
of 4 in 8r4u
Go back to
Chlorine Binding Sites List in 8r4u
Chlorine binding site 1 out
of 4 in the Structure of Salt-Inducible Kinase 3 with Inhibitors
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Structure of Salt-Inducible Kinase 3 with Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl401
b:43.8
occ:1.00
|
CL28
|
A:XW3401
|
0.0
|
43.8
|
1.0
|
C27
|
A:XW3401
|
1.7
|
43.0
|
1.0
|
C22
|
A:XW3401
|
2.7
|
42.2
|
1.0
|
C26
|
A:XW3401
|
2.7
|
43.1
|
1.0
|
C8
|
A:XW3401
|
3.0
|
40.9
|
1.0
|
O10
|
A:XW3401
|
3.1
|
40.4
|
1.0
|
C9
|
A:XW3401
|
3.2
|
40.3
|
1.0
|
N
|
A:ASP206
|
3.4
|
22.9
|
1.0
|
O14
|
A:XW3401
|
3.7
|
39.5
|
1.0
|
CA
|
A:ASP206
|
3.8
|
23.8
|
1.0
|
C7
|
A:XW3401
|
3.9
|
40.2
|
1.0
|
CB
|
A:ALA205
|
3.9
|
21.6
|
1.0
|
C23
|
A:XW3401
|
4.0
|
42.5
|
1.0
|
C25
|
A:XW3401
|
4.0
|
43.0
|
1.0
|
O
|
A:HOH514
|
4.1
|
21.9
|
1.0
|
CB
|
A:ASP206
|
4.2
|
26.2
|
1.0
|
N11
|
A:XW3401
|
4.2
|
39.5
|
1.0
|
C15
|
A:XW3401
|
4.3
|
39.4
|
1.0
|
C
|
A:ALA205
|
4.4
|
22.3
|
1.0
|
C24
|
A:XW3401
|
4.5
|
42.8
|
1.0
|
CA
|
A:ALA205
|
4.6
|
21.7
|
1.0
|
CG
|
A:ASP206
|
4.7
|
34.2
|
1.0
|
C6
|
A:XW3401
|
4.8
|
39.6
|
1.0
|
C13
|
A:XW3401
|
4.9
|
39.3
|
1.0
|
C20
|
A:XW3401
|
4.9
|
39.3
|
1.0
|
C12
|
A:XW3401
|
5.0
|
39.2
|
1.0
|
|
Chlorine binding site 2 out
of 4 in 8r4u
Go back to
Chlorine Binding Sites List in 8r4u
Chlorine binding site 2 out
of 4 in the Structure of Salt-Inducible Kinase 3 with Inhibitors
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Structure of Salt-Inducible Kinase 3 with Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl401
b:56.2
occ:1.00
|
CL28
|
C:XW3401
|
0.0
|
56.2
|
1.0
|
C27
|
C:XW3401
|
1.7
|
55.5
|
1.0
|
C22
|
C:XW3401
|
2.7
|
54.8
|
1.0
|
C26
|
C:XW3401
|
2.7
|
55.4
|
1.0
|
C8
|
C:XW3401
|
3.0
|
53.8
|
1.0
|
O10
|
C:XW3401
|
3.1
|
53.1
|
1.0
|
C9
|
C:XW3401
|
3.2
|
53.0
|
1.0
|
N
|
C:ASP206
|
3.4
|
25.8
|
1.0
|
O14
|
C:XW3401
|
3.7
|
49.9
|
1.0
|
CA
|
C:ASP206
|
3.7
|
27.1
|
1.0
|
C7
|
C:XW3401
|
3.9
|
53.5
|
1.0
|
C23
|
C:XW3401
|
4.0
|
54.9
|
1.0
|
C25
|
C:XW3401
|
4.0
|
55.2
|
1.0
|
CB
|
C:ALA205
|
4.1
|
25.7
|
1.0
|
CB
|
C:ASP206
|
4.2
|
29.7
|
1.0
|
N11
|
C:XW3401
|
4.2
|
52.2
|
1.0
|
C15
|
C:XW3401
|
4.3
|
49.5
|
1.0
|
C
|
C:ALA205
|
4.4
|
25.4
|
1.0
|
C24
|
C:XW3401
|
4.5
|
54.9
|
1.0
|
CA
|
C:ALA205
|
4.6
|
25.6
|
1.0
|
CG
|
C:ASP206
|
4.7
|
35.7
|
1.0
|
C6
|
C:XW3401
|
4.8
|
53.0
|
1.0
|
C20
|
C:XW3401
|
4.9
|
52.6
|
1.0
|
C13
|
C:XW3401
|
4.9
|
50.1
|
1.0
|
C12
|
C:XW3401
|
5.0
|
51.2
|
1.0
|
|
Chlorine binding site 3 out
of 4 in 8r4u
Go back to
Chlorine Binding Sites List in 8r4u
Chlorine binding site 3 out
of 4 in the Structure of Salt-Inducible Kinase 3 with Inhibitors
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Structure of Salt-Inducible Kinase 3 with Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Cl401
b:41.5
occ:1.00
|
CL28
|
E:XW3401
|
0.0
|
41.5
|
1.0
|
C27
|
E:XW3401
|
1.7
|
41.0
|
1.0
|
C22
|
E:XW3401
|
2.7
|
40.3
|
1.0
|
C26
|
E:XW3401
|
2.7
|
41.0
|
1.0
|
C8
|
E:XW3401
|
3.0
|
39.2
|
1.0
|
O10
|
E:XW3401
|
3.1
|
39.0
|
1.0
|
C9
|
E:XW3401
|
3.2
|
38.7
|
1.0
|
N
|
E:ASP206
|
3.3
|
27.7
|
1.0
|
CA
|
E:ASP206
|
3.7
|
28.2
|
1.0
|
O14
|
E:XW3401
|
3.7
|
36.8
|
1.0
|
C7
|
E:XW3401
|
3.9
|
38.6
|
1.0
|
CB
|
E:ALA205
|
4.0
|
26.6
|
1.0
|
C23
|
E:XW3401
|
4.0
|
40.6
|
1.0
|
C25
|
E:XW3401
|
4.0
|
41.0
|
1.0
|
O
|
E:HOH513
|
4.0
|
27.0
|
1.0
|
CB
|
E:ASP206
|
4.2
|
29.6
|
1.0
|
N11
|
E:XW3401
|
4.2
|
37.8
|
1.0
|
C15
|
E:XW3401
|
4.2
|
36.7
|
1.0
|
C
|
E:ALA205
|
4.3
|
27.4
|
1.0
|
C24
|
E:XW3401
|
4.5
|
40.9
|
1.0
|
CA
|
E:ALA205
|
4.6
|
26.7
|
1.0
|
CG
|
E:ASP206
|
4.7
|
34.3
|
1.0
|
C6
|
E:XW3401
|
4.8
|
38.0
|
1.0
|
C13
|
E:XW3401
|
4.9
|
36.7
|
1.0
|
C20
|
E:XW3401
|
4.9
|
37.7
|
1.0
|
O
|
E:HOH527
|
4.9
|
17.8
|
1.0
|
C12
|
E:XW3401
|
5.0
|
37.1
|
1.0
|
|
Chlorine binding site 4 out
of 4 in 8r4u
Go back to
Chlorine Binding Sites List in 8r4u
Chlorine binding site 4 out
of 4 in the Structure of Salt-Inducible Kinase 3 with Inhibitors
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Structure of Salt-Inducible Kinase 3 with Inhibitors within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:Cl401
b:48.9
occ:1.00
|
CL28
|
G:XW3401
|
0.0
|
48.9
|
1.0
|
C27
|
G:XW3401
|
1.7
|
47.9
|
1.0
|
C26
|
G:XW3401
|
2.7
|
47.8
|
1.0
|
C22
|
G:XW3401
|
2.7
|
46.8
|
1.0
|
C8
|
G:XW3401
|
3.0
|
45.2
|
1.0
|
O10
|
G:XW3401
|
3.2
|
44.0
|
1.0
|
C9
|
G:XW3401
|
3.2
|
44.1
|
1.0
|
N
|
G:ASP206
|
3.4
|
29.2
|
1.0
|
O14
|
G:XW3401
|
3.7
|
41.1
|
1.0
|
CA
|
G:ASP206
|
3.8
|
30.3
|
1.0
|
C7
|
G:XW3401
|
3.9
|
44.5
|
1.0
|
CB
|
G:ALA205
|
3.9
|
28.2
|
1.0
|
C25
|
G:XW3401
|
4.0
|
47.6
|
1.0
|
C23
|
G:XW3401
|
4.0
|
47.0
|
1.0
|
CB
|
G:ASP206
|
4.2
|
32.0
|
1.0
|
N11
|
G:XW3401
|
4.2
|
43.2
|
1.0
|
C15
|
G:XW3401
|
4.3
|
41.0
|
1.0
|
C
|
G:ALA205
|
4.3
|
28.8
|
1.0
|
C24
|
G:XW3401
|
4.5
|
47.2
|
1.0
|
CA
|
G:ALA205
|
4.5
|
28.2
|
1.0
|
CG
|
G:ASP206
|
4.7
|
37.5
|
1.0
|
O
|
G:HOH506
|
4.8
|
25.0
|
1.0
|
C6
|
G:XW3401
|
4.8
|
43.9
|
1.0
|
C20
|
G:XW3401
|
4.9
|
43.5
|
1.0
|
C13
|
G:XW3401
|
5.0
|
41.4
|
1.0
|
|
Reference:
L.Oster,
M.Castaldo,
E.De Vries,
F.Edfeldt,
N.Pemberton,
E.Gordon,
L.Cederblad,
H.Kack.
The Structures of Salt Inducible Kinase 3 in Complex with Pharmacological Inhibitors Reveal Determinants For Binding and Selectivity. J.Biol.Chem. 07201 2024.
ISSN: ESSN 1083-351X
PubMed: 38508313
DOI: 10.1016/J.JBC.2024.107201
Page generated: Tue Jul 30 12:07:31 2024
|