Chlorine in PDB 8r4q: Salt Inducible Kinase 3 in Complex with Inhibitor

Protein crystallography data

The structure of Salt Inducible Kinase 3 in Complex with Inhibitor, PDB code: 8r4q 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) 41.26 / 2.84
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.116, 213.702, 223.656, 90, 90, 90
R / Rfree (%) 21.2 / 24.4

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Salt Inducible Kinase 3 in Complex with Inhibitor (pdb code 8r4q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Salt Inducible Kinase 3 in Complex with Inhibitor, PDB code: 8r4q:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 8r4q

Go back to Chlorine Binding Sites List in 8r4q
Chlorine binding site 1 out of 12 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl401

b:81.4
occ:1.00
 CL1 A:DB8401 0.0 81.4 1.0
CAY A:DB8401 1.7 80.4 1.0
CAI A:DB8401 2.7 80.1 1.0
CAX A:DB8401 2.7 79.8 1.0
O02 A:DB8401 3.0 79.5 1.0
OE2 A:GLU113 3.5 102.9 1.0
CD A:LYS95 3.5 84.7 1.0
NZ A:LYS95 3.9 93.5 1.0
CAZ A:DB8401 4.0 80.0 1.0
CAJ A:DB8401 4.0 79.5 1.0
CD1 A:LEU140 4.1 79.5 1.0
C01 A:DB8401 4.2 79.2 1.0
CE A:LYS95 4.2 89.5 1.0
CB A:LYS95 4.2 75.5 1.0
CG A:LYS95 4.4 79.5 1.0
CD A:GLU113 4.5 100.8 1.0
CBB A:DB8401 4.5 79.4 1.0
NAD A:DB8401 4.9 77.8 1.0
OD1 A:ASP206 4.9 85.5 1.0
SD A:MET117 4.9 91.8 1.0
CA A:ASP206 4.9 78.0 1.0
CB A:LEU140 5.0 77.0 1.0

Chlorine binding site 2 out of 12 in 8r4q

Go back to Chlorine Binding Sites List in 8r4q
Chlorine binding site 2 out of 12 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl401

b:80.7
occ:1.00
 CL2 A:DB8401 0.0 80.7 1.0
CAZ A:DB8401 1.7 80.0 1.0
CAI A:DB8401 2.7 80.1 1.0
CBB A:DB8401 2.7 79.4 1.0
NAU A:DB8401 3.1 78.4 1.0
CB A:ASP206 3.8 80.2 1.0
CB A:ALA205 3.9 75.3 1.0
CAY A:DB8401 4.0 80.4 1.0
CAJ A:DB8401 4.0 79.5 1.0
N A:ASP206 4.1 76.8 1.0
CBE A:DB8401 4.1 77.6 1.0
ND2 A:ASN193 4.3 75.8 1.0
CA A:ASP206 4.4 78.0 1.0
CAG A:DB8401 4.4 77.5 1.0
C A:ALA205 4.4 76.1 1.0
NAD A:DB8401 4.5 77.8 1.0
CAX A:DB8401 4.5 79.8 1.0
CG A:ASP206 4.6 85.1 1.0
CBA A:DB8401 4.7 77.4 1.0
CD1 A:LEU195 4.7 61.4 1.0
CA A:ALA205 4.8 75.2 1.0
CBG A:DB8401 5.0 77.1 1.0

Chlorine binding site 3 out of 12 in 8r4q

Go back to Chlorine Binding Sites List in 8r4q
Chlorine binding site 3 out of 12 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Salt Inducible Kinase 3 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:91.8
occ:1.00
 CL1 C:DB8401 0.0 91.8 1.0
CAY C:DB8401 1.7 90.0 1.0
CAI C:DB8401 2.7 89.4 1.0
CAX C:DB8401 2.7 88.9 1.0
O02 C:DB8401 2.9 88.7 1.0
CD C:LYS95 3.5 104.6 1.0
OE2 C:GLU113 3.5 119.5 1.0
NZ C:LYS95 3.9 112.0 1.0
CAZ C:DB8401 4.0 88.8 1.0
CAJ C:DB8401 4.0 88.2 1.0
CE C:LYS95 4.1 109.3 1.0
C01 C:DB8401 4.1 88.7 1.0
CD1 C:LEU140 4.2 95.9 1.0
CB C:LYS95 4.2 95.9 1.0
CG C:LYS95 4.4 99.5 1.0
CD C:GLU113 4.5 117.9 1.0
CBB C:DB8401 4.5 87.5 1.0
NAD C:DB8401 4.8 84.2 1.0
CA C:ASP206 4.9 90.6 1.0
OD1 C:ASP206 4.9 98.7 1.0
SD C:MET117 5.0 106.2 1.0
CB C:LEU140 5.0 94.1 1.0

Chlorine binding site 4 out of 12 in 8r4q

Go back to Chlorine Binding Sites List in 8r4q
Chlorine binding site 4 out of 12 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl401

b:89.0
occ:1.00
 CL2 C:DB8401 0.0 89.0 1.0
CAZ C:DB8401 1.7 88.8 1.0
CAI C:DB8401 2.7 89.4 1.0
CBB C:DB8401 2.7 87.5 1.0
NAU C:DB8401 3.1 85.3 1.0
CB C:ALA205 3.7 86.0 1.0
CB C:ASP206 3.8 92.4 1.0
CAY C:DB8401 4.0 90.0 1.0
CAJ C:DB8401 4.0 88.2 1.0
N C:ASP206 4.1 89.1 1.0
ND2 C:ASN193 4.1 76.1 1.0
CBE C:DB8401 4.1 83.7 1.0
C C:ALA205 4.4 87.8 1.0
CA C:ASP206 4.4 90.6 1.0
CAG C:DB8401 4.4 83.8 1.0
CAX C:DB8401 4.5 88.9 1.0
NAD C:DB8401 4.5 84.2 1.0
CD1 C:LEU195 4.7 68.9 1.0
CBA C:DB8401 4.7 83.4 1.0
CG C:ASP206 4.7 97.6 1.0
CA C:ALA205 4.7 86.0 1.0
CD2 C:LEU195 5.0 68.5 1.0
CG C:ASN193 5.0 75.8 1.0
CA C:ASN193 5.0 71.8 1.0
O C:GLU192 5.0 73.9 1.0

Chlorine binding site 5 out of 12 in 8r4q

Go back to Chlorine Binding Sites List in 8r4q
Chlorine binding site 5 out of 12 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Salt Inducible Kinase 3 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl401

b:89.2
occ:1.00
 CL1 E:DB8401 0.0 89.2 1.0
CAY E:DB8401 1.7 88.1 1.0
CAX E:DB8401 2.7 87.7 1.0
CAI E:DB8401 2.7 87.5 1.0
O02 E:DB8401 2.9 88.2 1.0
CD E:LYS95 3.5 90.7 1.0
OE2 E:GLU113 3.5 121.5 1.0
NZ E:LYS95 4.0 96.1 1.0
CAZ E:DB8401 4.0 87.1 1.0
CAJ E:DB8401 4.0 87.0 1.0
CD1 E:LEU140 4.1 91.1 1.0
CE E:MET117 4.1 104.2 1.0
C01 E:DB8401 4.1 88.4 1.0
CB E:LYS95 4.1 84.2 1.0
CE E:LYS95 4.2 94.0 1.0
CG E:LYS95 4.3 87.3 1.0
CBB E:DB8401 4.5 86.4 1.0
CD E:GLU113 4.6 119.2 1.0
NAD E:DB8401 4.8 83.2 1.0
CB E:LEU140 4.9 88.4 1.0
OD1 E:ASP206 4.9 100.5 1.0
CA E:ASP206 4.9 90.1 1.0

Chlorine binding site 6 out of 12 in 8r4q

Go back to Chlorine Binding Sites List in 8r4q
Chlorine binding site 6 out of 12 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Salt Inducible Kinase 3 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl401

b:87.5
occ:1.00
 CL2 E:DB8401 0.0 87.5 1.0
CAZ E:DB8401 1.7 87.1 1.0
CAI E:DB8401 2.7 87.5 1.0
CBB E:DB8401 2.7 86.4 1.0
NAU E:DB8401 3.1 84.9 1.0
CB E:ASP206 3.8 92.8 1.0
CB E:ALA205 3.8 84.8 1.0
ND2 E:ASN193 3.9 71.9 1.0
CAY E:DB8401 4.0 88.1 1.0
CAJ E:DB8401 4.0 87.0 1.0
N E:ASP206 4.0 88.0 1.0
CBE E:DB8401 4.1 83.1 1.0
CA E:ASP206 4.4 90.1 1.0
CAG E:DB8401 4.4 82.8 1.0
C E:ALA205 4.4 86.5 1.0
NAD E:DB8401 4.4 83.2 1.0
CAX E:DB8401 4.5 87.7 1.0
CG E:ASP206 4.6 98.9 1.0
CBA E:DB8401 4.7 82.5 1.0
CD1 E:LEU195 4.7 69.5 1.0
CA E:ALA205 4.8 85.0 1.0
O E:GLU192 4.9 71.1 1.0
CG E:ASN193 4.9 72.5 1.0
O E:ALA205 5.0 86.4 1.0

Chlorine binding site 7 out of 12 in 8r4q

Go back to Chlorine Binding Sites List in 8r4q
Chlorine binding site 7 out of 12 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Salt Inducible Kinase 3 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl401

b:76.1
occ:1.00
 CL1 G:DB8401 0.0 76.1 1.0
CAY G:DB8401 1.7 74.7 1.0
CAI G:DB8401 2.7 74.0 1.0
CAX G:DB8401 2.7 73.9 1.0
O02 G:DB8401 3.0 73.5 1.0
OE2 G:GLU113 3.5 113.8 1.0
CD G:LYS95 3.6 98.6 1.0
NZ G:LYS95 3.8 104.5 1.0
CAZ G:DB8401 4.0 73.7 1.0
CAJ G:DB8401 4.0 73.6 1.0
CE G:LYS95 4.1 102.2 1.0
C01 G:DB8401 4.1 73.2 1.0
CD1 G:LEU140 4.2 91.2 1.0
CB G:LYS95 4.2 91.8 1.0
CG G:LYS95 4.4 94.8 1.0
CD G:GLU113 4.5 110.7 1.0
CBB G:DB8401 4.5 73.2 1.0
NAD G:DB8401 4.8 70.8 1.0
OD1 G:ASP206 4.9 89.1 1.0
CA G:ASP206 4.9 77.3 1.0
OE1 G:GLU113 4.9 111.2 1.0
SD G:MET117 5.0 96.6 1.0

Chlorine binding site 8 out of 12 in 8r4q

Go back to Chlorine Binding Sites List in 8r4q
Chlorine binding site 8 out of 12 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Salt Inducible Kinase 3 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl401

b:74.1
occ:1.00
 CL2 G:DB8401 0.0 74.1 1.0
CAZ G:DB8401 1.7 73.7 1.0
CAI G:DB8401 2.7 74.0 1.0
CBB G:DB8401 2.7 73.2 1.0
NAU G:DB8401 3.1 72.4 1.0
CB G:ASP206 3.8 80.2 1.0
CB G:ALA205 3.8 72.0 1.0
CAY G:DB8401 4.0 74.7 1.0
CAJ G:DB8401 4.0 73.6 1.0
ND2 G:ASN193 4.0 66.4 1.0
N G:ASP206 4.1 75.5 1.0
CBE G:DB8401 4.1 71.6 1.0
CA G:ASP206 4.4 77.3 1.0
CAG G:DB8401 4.4 70.8 1.0
C G:ALA205 4.4 74.2 1.0
NAD G:DB8401 4.5 70.8 1.0
CAX G:DB8401 4.5 73.9 1.0
CG G:ASP206 4.6 87.7 1.0
CBA G:DB8401 4.7 71.0 1.0
CD1 G:LEU195 4.8 63.5 1.0
CA G:ALA205 4.8 72.1 1.0

Chlorine binding site 9 out of 12 in 8r4q

Go back to Chlorine Binding Sites List in 8r4q
Chlorine binding site 9 out of 12 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Salt Inducible Kinase 3 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Cl401

b:81.8
occ:1.00
 CL1 I:DB8401 0.0 81.8 1.0
CAY I:DB8401 1.7 81.2 1.0
CAI I:DB8401 2.7 81.0 1.0
CAX I:DB8401 2.7 80.7 1.0
O02 I:DB8401 3.0 80.7 1.0
OE2 I:GLU113 3.5 102.6 1.0
CD I:LYS95 3.5 75.7 1.0
NZ I:LYS95 4.0 82.1 1.0
CAZ I:DB8401 4.0 80.9 1.0
CAJ I:DB8401 4.0 80.3 1.0
CD1 I:LEU140 4.1 71.0 1.0
C01 I:DB8401 4.1 80.4 1.0
CE I:LYS95 4.2 79.7 1.0
CB I:LYS95 4.2 70.0 1.0
CG I:LYS95 4.4 72.6 1.0
CD I:GLU113 4.5 101.5 1.0
CBB I:DB8401 4.5 80.1 1.0
OD2 I:ASP206 4.6 97.5 1.0
NAD I:DB8401 4.8 76.5 1.0
CB I:LEU140 4.9 69.2 1.0
CA I:ASP206 4.9 85.4 1.0
SD I:MET117 5.0 93.1 1.0

Chlorine binding site 10 out of 12 in 8r4q

Go back to Chlorine Binding Sites List in 8r4q
Chlorine binding site 10 out of 12 in the Salt Inducible Kinase 3 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Salt Inducible Kinase 3 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Cl401

b:81.6
occ:1.00
 CL2 I:DB8401 0.0 81.6 1.0
CAZ I:DB8401 1.7 80.9 1.0
CAI I:DB8401 2.7 81.0 1.0
CBB I:DB8401 2.7 80.1 1.0
NAU I:DB8401 3.1 78.8 1.0
CB I:ASP206 3.8 88.2 1.0
CB I:ALA205 3.9 83.4 1.0
CAY I:DB8401 4.0 81.2 1.0
CAJ I:DB8401 4.0 80.3 1.0
N I:ASP206 4.1 84.3 1.0
CB I:ASN193 4.1 70.7 1.0
CBE I:DB8401 4.1 77.4 1.0
CA I:ASP206 4.4 85.4 1.0
CAG I:DB8401 4.4 76.6 1.0
C I:ALA205 4.4 83.7 1.0
NAD I:DB8401 4.5 76.5 1.0
CAX I:DB8401 4.5 80.7 1.0
CG I:ASP206 4.6 95.2 1.0
CBA I:DB8401 4.7 76.8 1.0
CD1 I:LEU195 4.7 70.1 1.0
CA I:ALA205 4.8 83.0 1.0
CA I:ASN193 4.9 69.3 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 12:06:51 2024

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