Fluorine in PDB 8r4o: Salt Inducible Kinase 3 in Complex with Inhibitor

Protein crystallography data

The structure of Salt Inducible Kinase 3 in Complex with Inhibitor, PDB code: 8r4o 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) 155.80 / 2.73
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 83.777, 217.658, 223.116, 90, 90, 90
R / Rfree (%) 21.4 / 24.4

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Fluorine atom in the Salt Inducible Kinase 3 in Complex with Inhibitor (pdb code 8r4o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 18 binding sites of Fluorine where determined in the Salt Inducible Kinase 3 in Complex with Inhibitor, PDB code: 8r4o:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 18 in 8r4o

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Fluorine binding site 1 out of 18 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Salt Inducible Kinase 3 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:61.0
occ:1.00
 F10 A:XVI401 0.0 61.0 1.0
C9 A:XVI401 1.4 60.8 1.0
F11 A:XVI401 2.1 61.4 1.0
O8 A:XVI401 2.3 60.1 1.0
C7 A:XVI401 3.0 59.5 1.0
N A:LYS95 3.1 62.1 1.0
C6 A:XVI401 3.2 58.8 1.0
CG1 A:VAL80 3.3 65.6 1.0
CB A:LYS95 3.5 63.0 1.0
C A:ILE94 3.6 61.9 1.0
CA A:LYS95 3.7 63.0 1.0
CB A:ALA93 3.7 59.0 1.0
C A:ALA93 3.7 59.6 1.0
O A:LEU140 3.8 56.4 1.0
N A:ILE94 3.8 60.2 1.0
O A:ALA93 3.8 59.6 1.0
OG1 A:THR142 3.8 54.7 1.0
CA A:ILE94 4.0 61.2 1.0
CG2 A:VAL80 4.1 65.3 1.0
CB A:VAL80 4.3 65.2 1.0
CG2 A:THR142 4.3 54.5 1.0
C12 A:XVI401 4.3 59.8 1.0
O A:ILE94 4.3 61.9 1.0
CA A:ALA93 4.4 59.2 1.0
C5 A:XVI401 4.6 58.4 1.0
CB A:THR142 4.6 54.1 1.0
CD A:LYS95 4.7 66.5 1.0
CG A:LYS95 4.7 64.3 1.0
C13 A:XVI401 4.8 61.1 1.0
N A:THR142 4.9 52.5 1.0
C A:LEU140 4.9 55.9 1.0
CE A:LYS95 5.0 69.4 1.0

Fluorine binding site 2 out of 18 in 8r4o

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Fluorine binding site 2 out of 18 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Salt Inducible Kinase 3 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:61.4
occ:1.00
 F11 A:XVI401 0.0 61.4 1.0
C9 A:XVI401 1.4 60.8 1.0
F10 A:XVI401 2.1 61.0 1.0
O8 A:XVI401 2.2 60.1 1.0
CG2 A:THR142 2.9 54.5 1.0
C7 A:XVI401 3.4 59.5 1.0
OG1 A:THR142 3.5 54.7 1.0
CB A:LYS95 3.6 63.0 1.0
O A:LEU140 3.6 56.4 1.0
CB A:THR142 3.8 54.1 1.0
CE A:LYS95 3.9 69.4 1.0
C6 A:XVI401 4.0 58.8 1.0
CB A:LEU140 4.1 57.0 1.0
N A:LYS95 4.2 62.1 1.0
O14 A:XVI401 4.3 61.5 1.0
CD A:LYS95 4.3 66.5 1.0
C A:LEU140 4.4 55.9 1.0
CA A:LYS95 4.4 63.0 1.0
C12 A:XVI401 4.5 59.8 1.0
CG A:LYS95 4.6 64.3 1.0
C13 A:XVI401 4.6 61.1 1.0
N A:THR142 4.7 52.5 1.0
O A:ALA93 4.9 59.6 1.0
CA A:THR142 4.9 53.3 1.0
NZ A:LYS95 4.9 71.5 1.0
CA A:LEU140 5.0 57.2 1.0

Fluorine binding site 3 out of 18 in 8r4o

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Fluorine binding site 3 out of 18 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Salt Inducible Kinase 3 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:63.8
occ:1.00
 F21 A:XVI401 0.0 63.8 1.0
C19 A:XVI401 1.4 63.4 1.0
C18 A:XVI401 2.5 63.3 1.0
C16 A:XVI401 2.5 62.9 1.0
N15 A:XVI401 2.9 62.1 1.0
CG2 A:VAL80 3.3 65.3 1.0
CD A:LYS95 3.4 66.5 1.0
N A:GLY75 3.6 70.4 1.0
CB A:ALA78 3.6 74.1 1.0
CA A:GLY75 3.8 71.9 1.0
C13 A:XVI401 4.0 61.1 1.0
C A:LYS74 4.1 69.5 1.0
O A:ALA78 4.3 73.2 1.0
CG A:LYS95 4.3 64.3 1.0
C A:ALA78 4.3 72.9 1.0
NZ A:LYS95 4.3 71.5 1.0
CE A:LYS95 4.5 69.4 1.0
CA A:ALA78 4.5 74.0 1.0
CB A:VAL80 4.7 65.2 1.0
O14 A:XVI401 4.7 61.5 1.0
O A:LYS74 4.7 70.0 1.0
N A:VAL80 4.7 66.0 1.0
CA A:LYS74 4.7 67.0 1.0
N A:VAL79 4.8 71.2 1.0
N A:LYS74 4.8 65.3 1.0
C12 A:XVI401 4.9 59.8 1.0

Fluorine binding site 4 out of 18 in 8r4o

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Fluorine binding site 4 out of 18 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Salt Inducible Kinase 3 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:63.9
occ:1.00
 F10 C:XVI401 0.0 63.9 1.0
C9 C:XVI401 1.4 63.5 1.0
F11 C:XVI401 2.2 63.3 1.0
O8 C:XVI401 2.3 63.4 1.0
C7 C:XVI401 2.9 63.0 1.0
CB C:LYS95 2.9 68.3 1.0
N C:LYS95 3.2 68.4 1.0
CA C:LYS95 3.4 68.7 1.0
CG1 C:VAL80 3.4 65.1 1.0
C6 C:XVI401 3.4 62.7 1.0
CG2 C:VAL80 3.7 65.0 1.0
C12 C:XVI401 3.8 63.0 1.0
C C:ILE94 3.9 68.7 1.0
CG C:LYS95 4.0 69.4 1.0
CD C:LYS95 4.0 70.9 1.0
C13 C:XVI401 4.1 63.0 1.0
CB C:VAL80 4.1 64.7 1.0
CE C:LYS95 4.2 72.7 1.0
O C:LEU140 4.3 71.4 1.0
O14 C:XVI401 4.4 63.3 1.0
O C:ILE94 4.5 68.8 1.0
OG1 C:THR142 4.5 65.3 1.0
CB C:ALA93 4.5 68.4 1.0
C C:ALA93 4.5 68.2 1.0
O C:ALA93 4.5 68.1 1.0
N C:ILE94 4.5 68.2 1.0
CA C:ILE94 4.5 68.8 1.0
N15 C:XVI401 4.5 62.6 1.0
C5 C:XVI401 4.6 62.2 1.0
CG2 C:THR142 4.7 65.0 1.0
CA C:VAL80 4.8 64.6 1.0
C3 C:XVI401 4.9 62.8 1.0
C C:LYS95 4.9 70.4 1.0

Fluorine binding site 5 out of 18 in 8r4o

Go back to Fluorine Binding Sites List in 8r4o
Fluorine binding site 5 out of 18 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Salt Inducible Kinase 3 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:63.3
occ:1.00
 F11 C:XVI401 0.0 63.3 1.0
C9 C:XVI401 1.4 63.5 1.0
F10 C:XVI401 2.2 63.9 1.0
O8 C:XVI401 2.2 63.4 1.0
CG2 C:THR142 2.9 65.0 1.0
C7 C:XVI401 3.5 63.0 1.0
CB C:LYS95 3.6 68.3 1.0
OG1 C:THR142 3.6 65.3 1.0
O C:LEU140 3.8 71.4 1.0
CB C:THR142 3.8 64.6 1.0
C6 C:XVI401 4.1 62.7 1.0
CE C:LYS95 4.1 72.7 1.0
CB C:LEU140 4.2 73.3 1.0
N C:LYS95 4.2 68.4 1.0
O14 C:XVI401 4.4 63.3 1.0
C C:LEU140 4.5 71.3 1.0
CA C:LYS95 4.5 68.7 1.0
C12 C:XVI401 4.5 63.0 1.0
CD C:LYS95 4.6 70.9 1.0
C13 C:XVI401 4.6 63.0 1.0
N C:THR142 4.7 64.6 1.0
CG C:LYS95 4.7 69.4 1.0
O C:ALA93 4.7 68.1 1.0
CA C:THR142 4.9 63.7 1.0
CD1 C:LEU140 5.0 74.9 1.0

Fluorine binding site 6 out of 18 in 8r4o

Go back to Fluorine Binding Sites List in 8r4o
Fluorine binding site 6 out of 18 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Salt Inducible Kinase 3 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:62.1
occ:1.00
 F21 C:XVI401 0.0 62.1 1.0
C19 C:XVI401 1.4 62.3 1.0
C16 C:XVI401 2.4 62.4 1.0
C18 C:XVI401 2.5 62.5 1.0
N15 C:XVI401 2.8 62.6 1.0
CD C:LYS95 3.0 70.9 1.0
CG2 C:VAL80 3.2 65.0 1.0
CA C:GLY75 3.5 69.7 1.0
N C:GLY75 3.5 67.5 1.0
CB C:ALA78 3.6 71.4 1.0
CG C:LYS95 4.0 69.4 1.0
C13 C:XVI401 4.0 63.0 1.0
NZ C:LYS95 4.1 73.4 1.0
CE C:LYS95 4.1 72.7 1.0
O C:ALA78 4.2 70.7 1.0
C C:ALA78 4.3 70.4 1.0
C C:LYS74 4.3 66.0 1.0
CA C:ALA78 4.5 71.5 1.0
O14 C:XVI401 4.6 63.3 1.0
CB C:VAL80 4.7 64.7 1.0
N C:VAL80 4.7 65.5 1.0
N C:VAL79 4.8 69.0 1.0
C C:GLY75 4.8 72.0 1.0
CB C:LYS95 4.9 68.3 1.0
C12 C:XVI401 4.9 63.0 1.0
O C:LYS74 4.9 66.2 1.0
CA C:LYS74 5.0 64.3 1.0
N C:ALA78 5.0 72.8 1.0

Fluorine binding site 7 out of 18 in 8r4o

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Fluorine binding site 7 out of 18 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Salt Inducible Kinase 3 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F401

b:61.1
occ:1.00
 F10 E:XVI401 0.0 61.1 1.0
C9 E:XVI401 1.4 61.0 1.0
O8 E:XVI401 2.2 60.2 1.0
F11 E:XVI401 2.2 61.4 1.0
CG2 E:THR142 3.0 65.1 1.0
C7 E:XVI401 3.4 59.1 1.0
OG1 E:THR142 3.5 64.8 1.0
CD E:LYS95 3.8 76.2 1.0
CB E:THR142 3.8 64.7 1.0
CB E:LYS95 3.8 71.2 1.0
C6 E:XVI401 4.0 57.9 1.0
O14 E:XVI401 4.0 59.9 1.0
O E:LEU140 4.2 72.3 1.0
C12 E:XVI401 4.4 58.9 1.0
C13 E:XVI401 4.4 59.8 1.0
CB E:LEU140 4.4 73.9 1.0
CG E:LYS95 4.5 73.1 1.0
N E:LYS95 4.7 69.0 1.0
CA E:LYS95 4.8 70.5 1.0
CE E:LYS95 4.9 79.0 1.0
C E:LEU140 4.9 72.1 1.0
N E:THR142 4.9 65.7 1.0
CE E:MET117 4.9 91.5 1.0

Fluorine binding site 8 out of 18 in 8r4o

Go back to Fluorine Binding Sites List in 8r4o
Fluorine binding site 8 out of 18 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Salt Inducible Kinase 3 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F401

b:61.4
occ:1.00
 F11 E:XVI401 0.0 61.4 1.0
C9 E:XVI401 1.4 61.0 1.0
F10 E:XVI401 2.2 61.1 1.0
O8 E:XVI401 2.2 60.2 1.0
C7 E:XVI401 3.1 59.1 1.0
N E:LYS95 3.3 69.0 1.0
CB E:LYS95 3.4 71.2 1.0
CG1 E:VAL80 3.4 61.7 1.0
C6 E:XVI401 3.4 57.9 1.0
C E:ILE94 3.6 68.4 1.0
CA E:LYS95 3.7 70.5 1.0
OG1 E:THR142 3.8 64.8 1.0
O E:LEU140 3.8 72.3 1.0
C E:ALA93 3.9 66.9 1.0
O E:ALA93 3.9 67.5 1.0
N E:ILE94 4.0 67.0 1.0
CB E:ALA93 4.0 65.7 1.0
CA E:ILE94 4.0 67.5 1.0
O E:ILE94 4.1 68.5 1.0
CD E:LYS95 4.2 76.2 1.0
CG2 E:THR142 4.2 65.1 1.0
CG E:LYS95 4.2 73.1 1.0
C12 E:XVI401 4.4 58.9 1.0
CB E:VAL80 4.5 61.4 1.0
CB E:THR142 4.6 64.7 1.0
CA E:ALA93 4.6 65.7 1.0
CG2 E:VAL80 4.7 61.2 1.0
C5 E:XVI401 4.8 56.6 1.0
C13 E:XVI401 4.8 59.8 1.0
C E:LEU140 4.9 72.1 1.0
N E:THR142 4.9 65.7 1.0
O14 E:XVI401 4.9 59.9 1.0

Fluorine binding site 9 out of 18 in 8r4o

Go back to Fluorine Binding Sites List in 8r4o
Fluorine binding site 9 out of 18 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Salt Inducible Kinase 3 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F401

b:61.7
occ:1.00
 F21 E:XVI401 0.0 61.7 1.0
C19 E:XVI401 1.4 61.4 1.0
C16 E:XVI401 2.4 61.2 1.0
C18 E:XVI401 2.4 61.4 1.0
N15 E:XVI401 2.8 60.5 1.0
CG2 E:VAL80 3.3 61.2 1.0
N E:GLY75 3.4 66.7 1.0
CA E:GLY75 3.6 68.0 1.0
CB E:ALA78 3.9 68.1 1.0
CD E:LYS95 3.9 76.2 1.0
C13 E:XVI401 4.0 59.8 1.0
O E:ALA78 4.0 66.6 1.0
CG E:LYS95 4.1 73.1 1.0
C E:LYS74 4.1 66.2 1.0
CE E:LYS95 4.1 79.0 1.0
C E:ALA78 4.3 66.6 1.0
NZ E:LYS95 4.3 80.7 1.0
N E:VAL80 4.6 62.4 1.0
CA E:ALA78 4.6 67.7 1.0
O14 E:XVI401 4.7 59.9 1.0
CA E:LYS74 4.7 64.8 1.0
O E:LYS74 4.7 66.7 1.0
CB E:VAL80 4.7 61.4 1.0
N E:VAL79 4.8 65.5 1.0
N E:LYS74 4.8 63.8 1.0
C E:GLY75 4.9 69.3 1.0
C12 E:XVI401 4.9 58.9 1.0
C E:VAL79 5.0 63.8 1.0

Fluorine binding site 10 out of 18 in 8r4o

Go back to Fluorine Binding Sites List in 8r4o
Fluorine binding site 10 out of 18 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Salt Inducible Kinase 3 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F401

b:57.6
occ:1.00
 F10 G:XVI401 0.0 57.6 1.0
C9 G:XVI401 1.4 57.9 1.0
F11 G:XVI401 2.2 57.9 1.0
O8 G:XVI401 2.2 58.3 1.0
C7 G:XVI401 3.0 58.3 1.0
C6 G:XVI401 3.2 58.5 1.0
N G:LYS95 3.4 62.4 1.0
CG1 G:VAL80 3.5 62.0 1.0
O G:ALA93 3.6 60.7 1.0
C G:ALA93 3.6 60.8 1.0
CB G:ALA93 3.6 61.0 1.0
C G:ILE94 3.6 61.9 1.0
OG1 G:THR142 3.7 58.2 1.0
N G:ILE94 3.8 61.0 1.0
CB G:LYS95 3.8 64.9 1.0
O G:LEU140 3.9 63.0 1.0
CA G:ILE94 3.9 61.6 1.0
CA G:LYS95 4.0 63.7 1.0
O G:ILE94 4.2 61.5 1.0
CA G:ALA93 4.2 60.8 1.0
C12 G:XVI401 4.3 58.1 1.0
CG2 G:THR142 4.3 59.0 1.0
CG2 G:VAL80 4.3 61.8 1.0
CB G:VAL80 4.5 61.8 1.0
C5 G:XVI401 4.5 58.6 1.0
CB G:THR142 4.6 58.5 1.0
N G:THR142 4.8 58.6 1.0
C13 G:XVI401 4.9 57.9 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: Fri Aug 2 22:36:42 2024

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