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Chlorine in PDB 4fbx: Complex Structure of Human Protein Kinase CK2 Catalytic Subunit Crystallized in the Presence of A Bisubstrate Inhibitor

Enzymatic activity of Complex Structure of Human Protein Kinase CK2 Catalytic Subunit Crystallized in the Presence of A Bisubstrate Inhibitor

All present enzymatic activity of Complex Structure of Human Protein Kinase CK2 Catalytic Subunit Crystallized in the Presence of A Bisubstrate Inhibitor:
2.7.11.1;

Protein crystallography data

The structure of Complex Structure of Human Protein Kinase CK2 Catalytic Subunit Crystallized in the Presence of A Bisubstrate Inhibitor, PDB code: 4fbx was solved by E.Enkvist, K.Viht, N.Bischoff, J.Vahter, S.Saaver, G.Raidaru, O.-G.Issinger, K.Niefind, A.Uri, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.81 / 2.33
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 72.114, 72.114, 135.056, 90.00, 90.00, 90.00
R / Rfree (%) 19.9 / 24.9

Other elements in 4fbx:

The structure of Complex Structure of Human Protein Kinase CK2 Catalytic Subunit Crystallized in the Presence of A Bisubstrate Inhibitor also contains other interesting chemical elements:

Bromine (Br) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit Crystallized in the Presence of A Bisubstrate Inhibitor (pdb code 4fbx). 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 Crystallized in the Presence of A Bisubstrate Inhibitor, PDB code: 4fbx:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 4fbx

Go back to Chlorine Binding Sites List in 4fbx
Chlorine binding site 1 out of 5 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit Crystallized in the Presence of A Bisubstrate Inhibitor


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 Crystallized in the Presence of A Bisubstrate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:25.0
occ:1.00
 ND1 A:HIS148 2.9 21.4 1.0
O A:HOH564 3.2 25.2 1.0
O A:HOH508 3.2 21.7 1.0
N A:ALA315 3.3 16.5 1.0
CB A:ALA315 3.8 17.1 1.0
CG A:HIS148 3.8 20.1 1.0
CB A:HIS148 3.9 17.6 1.0
CE1 A:HIS148 3.9 20.1 1.0
CB A:THR314 3.9 20.9 1.0
CG2 A:VAL11 4.0 22.8 1.0
CA A:THR314 4.0 19.6 1.0
CA A:ALA315 4.1 17.8 1.0
C A:THR314 4.1 20.0 1.0
CE2 A:TYR12 4.2 27.8 1.0
CD2 A:TYR12 4.3 26.4 1.0
CB A:TYR211 4.4 22.0 1.0
CG2 A:THR314 4.8 19.9 1.0
OG1 A:THR314 4.9 24.6 1.0
OD1 A:ASP145 4.9 28.2 1.0
CD2 A:HIS148 5.0 17.9 1.0
N A:ARG316 5.0 21.6 1.0
CG A:TYR211 5.0 23.9 1.0
NE2 A:HIS148 5.0 18.1 1.0

Chlorine binding site 2 out of 5 in 4fbx

Go back to Chlorine Binding Sites List in 4fbx
Chlorine binding site 2 out of 5 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit Crystallized in the Presence of A Bisubstrate Inhibitor


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 Crystallized in the Presence of A Bisubstrate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:31.6
occ:1.00
 N A:ASN189 3.2 27.6 1.0
NH1 A:ARG155 3.2 17.6 1.0
CD1 A:TYR188 3.7 22.5 1.0
CB A:ASN189 3.7 34.2 1.0
O A:HOH505 3.7 35.8 1.0
NH2 A:ARG155 3.8 15.6 1.0
CB A:TYR188 3.9 26.4 1.0
CA A:TYR188 3.9 27.3 1.0
CZ A:ARG155 4.0 17.2 1.0
C A:TYR188 4.0 27.0 1.0
CA A:ASN189 4.0 28.9 1.0
CG A:TYR188 4.2 26.5 1.0
OE1 A:GLU180 4.4 35.2 1.0
CG A:GLU180 4.6 27.9 1.0
CE1 A:TYR188 4.7 23.4 1.0
O A:ASN189 4.8 22.6 1.0
OH A:TYR209 4.9 22.8 1.0
C A:ASN189 4.9 26.6 1.0
CD A:GLU180 5.0 29.6 1.0

Chlorine binding site 3 out of 5 in 4fbx

Go back to Chlorine Binding Sites List in 4fbx
Chlorine binding site 3 out of 5 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit Crystallized in the Presence of A Bisubstrate Inhibitor


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 Crystallized in the Presence of A Bisubstrate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:41.0
occ:1.00
 O A:HOH566 3.0 38.7 1.0
O A:HOH568 3.1 20.8 1.0
O A:HOH620 3.4 59.2 1.0
OE2 A:GLU27 4.1 49.7 1.0
CE1 A:TYR26 4.1 40.8 1.0
CE3 A:TRP24 4.3 31.7 1.0
CZ3 A:TRP24 4.3 31.7 1.0
O A:TRP24 4.4 30.5 1.0
CZ A:TYR26 4.5 40.7 1.0
OH A:TYR26 4.5 42.2 1.0
NE2 A:HIS183 4.7 23.6 1.0
CD1 A:TYR26 4.7 39.1 1.0
OD1 A:ASP25 4.9 38.6 1.0
CD2 A:HIS183 5.0 24.6 1.0

Chlorine binding site 4 out of 5 in 4fbx

Go back to Chlorine Binding Sites List in 4fbx
Chlorine binding site 4 out of 5 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit Crystallized in the Presence of A Bisubstrate Inhibitor


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 Crystallized in the Presence of A Bisubstrate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:38.3
occ:1.00
 CB A:HIS160 3.3 41.6 1.0
N A:HIS160 3.3 27.3 1.0
CG A:PRO159 3.5 31.3 1.0
CE A:LYS122 3.5 52.0 1.0
NZ A:LYS122 3.5 53.7 1.0
CD A:PRO159 3.5 27.3 1.0
CD A:LYS158 3.8 22.4 1.0
CB A:LYS158 3.8 20.5 1.0
CG A:LYS158 3.9 22.5 1.0
N A:PRO159 3.9 28.0 1.0
CA A:HIS160 3.9 31.4 1.0
CD A:LYS122 4.2 50.6 1.0
CE2 A:PHE197 4.2 19.9 1.0
C A:PRO159 4.3 27.6 1.0
CZ A:PHE197 4.3 22.8 1.0
C A:LYS158 4.4 24.2 1.0
CB A:PRO159 4.5 33.5 1.0
CA A:PRO159 4.5 30.2 1.0
CG A:HIS160 4.6 53.0 1.0
CA A:LYS158 4.7 23.7 1.0
CE A:LYS158 4.7 23.1 1.0
CB A:LYS122 5.0 46.8 1.0

Chlorine binding site 5 out of 5 in 4fbx

Go back to Chlorine Binding Sites List in 4fbx
Chlorine binding site 5 out of 5 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit Crystallized in the Presence of A Bisubstrate Inhibitor


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 Crystallized in the Presence of A Bisubstrate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:43.3
occ:1.00
 N A:HIS234 3.3 28.5 1.0
NH1 A:ARG244 3.4 51.1 1.0
NZ A:LYS229 3.4 36.3 1.0
O A:PHE232 3.4 27.0 1.0
O A:HOH599 3.5 37.9 1.0
CD A:ARG244 3.8 41.4 1.0
CB A:HIS234 3.9 37.0 1.0
O A:HOH543 3.9 30.7 1.0
CB A:ARG244 3.9 30.2 1.0
CG A:ARG244 4.0 34.7 1.0
CA A:HIS234 4.1 32.0 1.0
CA A:PHE233 4.1 27.2 1.0
C A:PHE233 4.2 29.0 1.0
CE A:LYS229 4.3 36.5 1.0
C A:PHE232 4.4 26.6 1.0
CZ A:ARG244 4.4 53.2 1.0
C A:HIS234 4.6 32.5 1.0
NE A:ARG244 4.6 50.1 1.0
O A:HIS234 4.6 33.7 1.0
N A:PHE233 4.7 26.6 1.0
CA A:ARG244 4.9 29.7 1.0

Reference:

E.Enkvist, K.Viht, N.Bischoff, J.Vahter, S.Saaver, G.Raidaru, O.G.Issinger, K.Niefind, A.Uri. A Subnanomolar Fluorescent Probe For Protein Kinase CK2 Interaction Studies. Org.Biomol.Chem. V. 10 8645 2012.
ISSN: ISSN 1477-0520
PubMed: 23032938
DOI: 10.1039/C2OB26022K
Page generated: Sat Dec 12 10:36:47 2020

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