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Chlorine in PDB 5m44: Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with A Thieno[2,3-D]Pyrimidin Inhibitor Crystallized Under High-Salt Conditions

Enzymatic activity of Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with A Thieno[2,3-D]Pyrimidin Inhibitor Crystallized Under High-Salt Conditions

All present enzymatic activity of Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with A Thieno[2,3-D]Pyrimidin Inhibitor Crystallized Under High-Salt Conditions:
2.7.11.1;

Protein crystallography data

The structure of Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with A Thieno[2,3-D]Pyrimidin Inhibitor Crystallized Under High-Salt Conditions, PDB code: 5m44 was solved by K.Niefind, N.Bischoff, S.M.Yarmoluk, V.G.Bdzhola, A.G.Golub, A.O.Balanda, A.O.Prykhod'ko, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.84 / 2.71
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 72.061, 72.061, 131.579, 90.00, 90.00, 90.00
R / Rfree (%) 21.9 / 25.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with A Thieno[2,3-D]Pyrimidin Inhibitor Crystallized Under High-Salt Conditions (pdb code 5m44). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with A Thieno[2,3-D]Pyrimidin Inhibitor Crystallized Under High-Salt Conditions, PDB code: 5m44:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 5m44

Go back to Chlorine Binding Sites List in 5m44
Chlorine binding site 1 out of 5 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with A Thieno[2,3-D]Pyrimidin Inhibitor Crystallized Under High-Salt Conditions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with A Thieno[2,3-D]Pyrimidin Inhibitor Crystallized Under High-Salt Conditions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:25.8
occ:1.00
NH1 A:ARG155 3.1 18.4 1.0
N A:ASN189 3.2 40.2 1.0
CB A:ASN189 3.6 42.1 1.0
CD1 A:TYR188 3.7 27.3 1.0
NH2 A:ARG155 3.9 13.4 1.0
CZ A:ARG155 3.9 16.6 1.0
CA A:TYR188 4.0 35.8 1.0
CA A:ASN189 4.0 42.0 1.0
CB A:TYR188 4.0 32.2 1.0
C A:TYR188 4.1 39.3 1.0
OE2 A:GLU180 4.1 33.6 1.0
O A:HOH509 4.2 14.8 1.0
CG A:TYR188 4.4 29.0 1.0
CG A:GLU180 4.5 29.9 1.0
CE1 A:TYR188 4.7 25.6 1.0
NH1 A:ARG80 4.8 31.6 1.0
CD A:GLU180 4.8 31.9 1.0
O A:ASN189 4.8 40.7 1.0
CG A:ASN189 4.9 43.6 1.0
C A:ASN189 4.9 42.7 1.0
OH A:TYR209 5.0 20.5 1.0
CB A:GLU180 5.0 27.7 1.0

Chlorine binding site 2 out of 5 in 5m44

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Chlorine binding site 2 out of 5 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with A Thieno[2,3-D]Pyrimidin Inhibitor Crystallized Under High-Salt Conditions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with A Thieno[2,3-D]Pyrimidin Inhibitor Crystallized Under High-Salt Conditions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:34.8
occ:1.00
NZ A:LYS68 2.9 43.5 1.0
N A:ASP175 3.0 27.0 1.0
CA A:ASP175 3.5 27.8 1.0
SAO A:7EY401 3.5 46.4 1.0
CD A:LYS68 3.6 43.4 1.0
CD1 A:ILE95 3.7 20.2 1.0
CAI A:7EY401 3.8 46.5 1.0
CE A:LYS68 3.8 43.4 1.0
CB A:ILE174 3.9 25.8 1.0
CE2 A:PHE113 4.1 33.2 1.0
CZ A:PHE113 4.1 31.9 1.0
C A:ILE174 4.1 25.4 1.0
CA A:ILE174 4.3 24.6 1.0
CB A:ASP175 4.3 32.5 1.0
CG1 A:ILE174 4.6 25.3 1.0
C A:ASP175 4.6 25.3 1.0
N A:TRP176 4.7 24.4 1.0
CD1 A:ILE174 4.7 26.2 1.0
CG2 A:ILE174 4.9 26.9 1.0
CD2 A:PHE113 4.9 34.6 1.0
CE1 A:PHE113 4.9 31.4 1.0

Chlorine binding site 3 out of 5 in 5m44

Go back to Chlorine Binding Sites List in 5m44
Chlorine binding site 3 out of 5 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with A Thieno[2,3-D]Pyrimidin Inhibitor Crystallized Under High-Salt Conditions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with A Thieno[2,3-D]Pyrimidin Inhibitor Crystallized Under High-Salt Conditions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:35.4
occ:1.00
N A:HIS160 3.4 28.2 1.0
CB A:HIS160 3.4 33.3 1.0
CG A:PRO159 3.5 26.9 1.0
CD A:LYS158 3.7 22.1 1.0
CD A:PRO159 3.8 26.6 1.0
CA A:HIS160 4.0 29.1 1.0
CG A:LYS158 4.0 21.9 1.0
CB A:LYS158 4.1 23.0 1.0
N A:PRO159 4.1 25.7 1.0
C A:PRO159 4.4 27.0 1.0
CE1 A:PHE197 4.4 20.5 1.0
CB A:PRO159 4.4 26.7 1.0
CE A:LYS158 4.5 22.1 1.0
CA A:PRO159 4.5 26.6 1.0
CG A:HIS160 4.6 38.7 1.0
CZ A:PHE197 4.6 20.4 1.0
C A:LYS158 4.6 24.2 1.0
NZ A:LYS158 4.9 22.0 1.0
CA A:LYS158 5.0 23.6 1.0

Chlorine binding site 4 out of 5 in 5m44

Go back to Chlorine Binding Sites List in 5m44
Chlorine binding site 4 out of 5 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with A Thieno[2,3-D]Pyrimidin Inhibitor Crystallized Under High-Salt Conditions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with A Thieno[2,3-D]Pyrimidin Inhibitor Crystallized Under High-Salt Conditions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:22.7
occ:1.00
ND1 A:HIS148 2.9 20.7 1.0
N A:ALA315 3.2 30.4 1.0
CB A:ALA315 3.6 30.4 1.0
CG A:HIS148 3.8 20.7 1.0
CE1 A:HIS148 3.8 20.5 1.0
CB A:HIS148 3.9 21.2 1.0
CB A:THR314 3.9 26.5 1.0
CA A:ALA315 4.0 31.3 1.0
CA A:THR314 4.1 28.1 1.0
C A:THR314 4.1 28.7 1.0
CE2 A:TYR12 4.2 28.4 1.0
CG2 A:VAL11 4.2 36.6 1.0
CD2 A:TYR12 4.3 28.0 1.0
CB A:TYR211 4.4 18.8 1.0
O A:HOH508 4.7 22.8 1.0
CG2 A:THR314 4.7 25.6 1.0
OG1 A:THR314 4.9 28.1 1.0
CD2 A:HIS148 4.9 20.3 1.0
NE2 A:HIS148 5.0 20.3 1.0
SD A:MET215 5.0 18.6 1.0

Chlorine binding site 5 out of 5 in 5m44

Go back to Chlorine Binding Sites List in 5m44
Chlorine binding site 5 out of 5 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with A Thieno[2,3-D]Pyrimidin Inhibitor Crystallized Under High-Salt Conditions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with A Thieno[2,3-D]Pyrimidin Inhibitor Crystallized Under High-Salt Conditions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:28.5
occ:1.00
N A:HIS234 3.2 40.3 1.0
O A:PHE232 3.4 35.0 1.0
NZ A:LYS229 3.6 45.3 1.0
CB A:HIS234 3.7 40.7 1.0
CD A:ARG244 3.9 43.8 1.0
CA A:HIS234 4.0 42.3 1.0
CE A:LYS229 4.1 45.0 1.0
CA A:PHE233 4.2 34.0 1.0
C A:PHE233 4.2 36.6 1.0
O A:HIS234 4.2 49.1 1.0
CG A:ARG244 4.2 39.3 1.0
CB A:ARG244 4.2 37.5 1.0
NE A:ARG244 4.3 47.7 1.0
C A:PHE232 4.4 34.2 1.0
C A:HIS234 4.4 47.5 1.0
N A:PHE233 4.8 33.5 1.0
CZ A:ARG244 4.9 52.2 1.0

Reference:

K.Niefind, N.Bischoff, A.G.Golub, V.G.Bdzhola, A.O.Balanda, A.O.Prykhod'ko, S.M.Yarmoluk. Structural Hypervariability of the Two Human Protein Kinase CK2 Catalytic Subunit Paralogs Revealed By Complex Structures with A Flavonol- and A Thieno[2,3-D]Pyrimidine-Based Inhibitor. Pharmaceuticals V. 10 2017.
ISSN: ESSN 1424-8247
PubMed: 28085026
DOI: 10.3390/PH10010009
Page generated: Sat Dec 12 12:05:09 2020

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