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Chlorine in PDB 4pni: Bovine G Protein-Coupled Receptor Kinase 1 in Complex with GSK2163632A

Enzymatic activity of Bovine G Protein-Coupled Receptor Kinase 1 in Complex with GSK2163632A

All present enzymatic activity of Bovine G Protein-Coupled Receptor Kinase 1 in Complex with GSK2163632A:
2.7.11.14;

Protein crystallography data

The structure of Bovine G Protein-Coupled Receptor Kinase 1 in Complex with GSK2163632A, PDB code: 4pni was solved by K.T.Homan, J.J.G.Tesmer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.67 / 1.85
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.485, 66.566, 205.499, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 23

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Bovine G Protein-Coupled Receptor Kinase 1 in Complex with GSK2163632A (pdb code 4pni). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Bovine G Protein-Coupled Receptor Kinase 1 in Complex with GSK2163632A, PDB code: 4pni:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4pni

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Chlorine binding site 1 out of 6 in the Bovine G Protein-Coupled Receptor Kinase 1 in Complex with GSK2163632A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Bovine G Protein-Coupled Receptor Kinase 1 in Complex with GSK2163632A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:45.5
occ:1.00
 N A:LEU166 3.2 40.9 1.0
CG A:LEU166 3.7 36.8 1.0
CB A:SER165 3.9 40.0 1.0
CB A:LEU166 3.9 40.2 1.0
CA A:SER165 4.0 37.3 1.0
C A:SER165 4.1 39.0 1.0
CA A:LEU166 4.1 39.9 1.0
CD1 A:LEU166 4.3 44.1 1.0
CE1 A:TYR167 4.5 43.2 1.0
CD1 A:TYR167 4.5 43.0 1.0
OG A:SER165 4.8 40.9 1.0
CD2 A:LEU166 4.8 42.0 1.0
CE1 A:HIS79 5.0 55.0 1.0
N A:TYR167 5.0 36.9 1.0

Chlorine binding site 2 out of 6 in 4pni

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Chlorine binding site 2 out of 6 in the Bovine G Protein-Coupled Receptor Kinase 1 in Complex with GSK2163632A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Bovine G Protein-Coupled Receptor Kinase 1 in Complex with GSK2163632A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl603

b:36.5
occ:1.00
 O A:HOH721 3.1 49.4 1.0
N A:GLN287 3.3 33.2 1.0
O A:HOH730 3.3 34.3 1.0
NH1 A:ARG290 3.4 34.5 1.0
CD A:ARG290 3.6 32.5 1.0
CA A:PHE286 3.7 31.5 1.0
CG A:GLN287 4.0 40.2 1.0
C A:PHE286 4.0 31.2 1.0
CB A:GLN287 4.1 39.1 1.0
CA A:GLN287 4.3 37.2 1.0
CB A:PHE286 4.3 35.5 1.0
CD1 A:PHE286 4.3 30.4 1.0
O A:GLY285 4.4 42.3 1.0
CZ A:ARG290 4.4 32.5 1.0
NE A:ARG290 4.4 33.3 1.0
CB A:ARG290 4.5 31.5 1.0
CG A:ARG290 4.7 33.0 1.0
CD2 A:PHE469 4.7 50.2 1.0
CG A:PHE286 4.7 30.4 1.0
N A:PHE286 4.9 32.6 1.0
O A:HOH725 4.9 55.5 1.0
CE2 A:PHE469 5.0 53.2 1.0
O A:GLN287 5.0 34.1 1.0

Chlorine binding site 3 out of 6 in 4pni

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Chlorine binding site 3 out of 6 in the Bovine G Protein-Coupled Receptor Kinase 1 in Complex with GSK2163632A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Bovine G Protein-Coupled Receptor Kinase 1 in Complex with GSK2163632A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl604

b:63.5
occ:1.00
 O A:HOH703 3.2 44.4 1.0
NH2 A:ARG386 3.3 52.8 1.0
NE2 A:GLN408 3.4 50.1 1.0
C A:PHE389 3.6 47.6 1.0
O A:PHE389 3.6 42.7 1.0
N A:ARG390 3.8 46.7 1.0
NH1 A:ARG386 4.1 54.1 1.0
CA A:PHE389 4.2 43.5 1.0
CZ A:ARG386 4.2 57.4 1.0
CA A:ARG390 4.3 49.5 1.0
CD A:GLN408 4.3 48.5 1.0
OE1 A:GLN408 4.4 58.8 1.0
O A:PRO388 4.4 42.5 1.0
NH1 A:ARG404 4.5 44.7 1.0
C A:ARG390 4.6 54.2 1.0
N A:ALA391 4.7 44.5 1.0
O A:HOH774 4.9 47.0 1.0
N A:PHE389 4.9 39.2 1.0
C A:PRO388 5.0 39.9 1.0

Chlorine binding site 4 out of 6 in 4pni

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Chlorine binding site 4 out of 6 in the Bovine G Protein-Coupled Receptor Kinase 1 in Complex with GSK2163632A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Bovine G Protein-Coupled Receptor Kinase 1 in Complex with GSK2163632A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl605

b:67.4
occ:1.00
 N A:TRP457 3.5 37.8 1.0
N A:ARG458 3.7 40.6 1.0
CB A:TRP457 4.0 37.9 1.0
CA A:TRP457 4.1 40.1 1.0
C A:SER456 4.2 35.2 1.0
CG A:ARG458 4.2 53.8 1.0
CA A:SER456 4.3 39.5 1.0
CD A:ARG458 4.3 53.7 1.0
OG A:SER456 4.3 48.7 1.0
CB A:ARG458 4.3 50.4 1.0
C A:TRP457 4.4 41.7 1.0
CD1 A:TRP457 4.5 40.5 1.0
NE A:ARG458 4.5 47.2 1.0
CA A:ARG458 4.6 44.9 1.0
CG A:TRP457 4.7 39.8 1.0
OD2 A:ASP140 4.8 89.6 1.0
O A:ILE455 4.8 43.1 1.0
CB A:SER456 4.9 44.2 1.0

Chlorine binding site 5 out of 6 in 4pni

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Chlorine binding site 5 out of 6 in the Bovine G Protein-Coupled Receptor Kinase 1 in Complex with GSK2163632A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Bovine G Protein-Coupled Receptor Kinase 1 in Complex with GSK2163632A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl606

b:50.0
occ:1.00
 O A:HOH846 2.8 46.1 1.0
N A:PHE389 3.2 39.2 1.0
O A:HOH883 3.3 52.7 1.0
CB A:PHE389 3.5 44.8 1.0
CA A:GLY387 3.6 40.4 1.0
C A:GLY387 3.6 38.9 1.0
CA A:PHE389 3.7 43.5 1.0
N A:ARG390 3.7 46.7 1.0
N A:PRO388 3.7 38.0 1.0
CD A:PRO388 3.7 43.0 1.0
CB A:ARG390 3.7 56.7 1.0
C A:PHE389 3.8 47.6 1.0
CD2 A:PHE389 3.9 42.3 1.0
O A:HOH882 4.0 50.9 1.0
CG A:PHE389 4.2 43.9 1.0
C A:PRO388 4.3 39.9 1.0
CA A:ARG390 4.3 49.5 1.0
O A:GLY387 4.3 44.5 1.0
CA A:PRO388 4.5 39.2 1.0
N A:GLY387 4.5 39.5 1.0
CG A:PRO388 4.6 36.7 1.0
CD1 A:LEU401 4.6 49.0 1.0
O A:PHE389 4.7 42.7 1.0
O A:GLY354 4.8 41.7 1.0
O A:ARG390 4.8 50.2 1.0
NE A:ARG390 4.8 58.2 1.0
CA A:GLY354 4.8 44.7 1.0
CG A:ARG390 4.9 58.0 1.0

Chlorine binding site 6 out of 6 in 4pni

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Chlorine binding site 6 out of 6 in the Bovine G Protein-Coupled Receptor Kinase 1 in Complex with GSK2163632A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Bovine G Protein-Coupled Receptor Kinase 1 in Complex with GSK2163632A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl607

b:76.1
occ:1.00
 NZ A:LYS90 3.2 82.7 1.0
O A:HOH917 3.5 53.4 1.0
O A:GLN73 3.8 40.7 1.0
CB A:ARG77 3.9 43.0 1.0
C A:GLN73 4.0 42.5 1.0
CB A:GLN73 4.2 37.0 1.0
CG A:ARG77 4.2 48.2 1.0
N A:GLN74 4.3 39.2 1.0
O A:HOH723 4.3 56.0 1.0
CD2 A:LEU86 4.4 49.0 1.0
CA A:GLN74 4.4 41.4 1.0
CG A:GLN74 4.6 48.7 1.0
CE A:LYS90 4.7 73.6 1.0
CA A:GLN73 4.7 36.2 1.0
CD A:ARG77 4.9 61.4 1.0

Reference:

K.T.Homan, K.M.Larimore, J.M.Elkins, M.Sklarz, S.Knapp, J.J.Tesmer. Identification and Structure-Function Analysis of Sub-Family Selective G Protein-Coupled Receptor Kinase Inhibitors. Acs Chem.Biol. 2014.
ISSN: ESSN 1554-8937
PubMed: 25238254
DOI: 10.1021/CB5006323
Page generated: Sat Dec 12 11:03:46 2020

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