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Bromine 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:

Chlorine (Cl) 5 atoms

Bromine Binding Sites:

The binding sites of Bromine 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 Bromine atom.
In total 4 binding sites of Bromine 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 Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 4fbx

Go back to Bromine Binding Sites List in 4fbx
Bromine binding site 1 out of 4 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 Bromine with other atoms in the Br 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
B:Br1

b:91.2
occ:0.67
 BR1 B:0TJ1 0.0 91.2 0.7
CAM B:0TJ1 2.0 42.9 0.7
CAK B:0TJ1 2.9 42.0 0.7
CAO B:0TJ1 2.9 44.8 0.7
O A:VAL116 3.0 54.9 1.0
NAI B:0TJ1 3.4 44.5 0.7
BR2 B:0TJ1 3.4 91.0 0.7
C A:VAL116 3.5 54.6 1.0
CB A:VAL116 3.8 73.9 1.0
C A:ASN117 3.9 66.4 1.0
O A:ASN117 3.9 69.0 1.0
CG2 A:VAL66 4.0 30.7 1.0
N A:ASN118 4.0 65.3 1.0
CE A:MET163 4.1 30.4 1.0
CA A:VAL116 4.1 49.6 1.0
CA A:ASN118 4.1 65.3 1.0
CG1 A:VAL116 4.2 74.7 1.0
CAL B:0TJ1 4.2 42.1 0.7
N A:ASN117 4.2 59.2 1.0
CAP B:0TJ1 4.2 45.1 0.7
N A:VAL116 4.3 44.3 1.0
CD1 A:LEU45 4.4 43.0 1.0
CA A:ASN117 4.5 65.0 1.0
CB A:ASN118 4.6 65.7 1.0
CG1 A:VAL66 4.6 29.4 1.0
CAG B:0TJ1 4.7 44.1 0.7
CAN B:0TJ1 4.8 43.3 0.7
CB A:VAL66 4.9 29.0 1.0
CG A:MET163 5.0 36.5 1.0

Bromine binding site 2 out of 4 in 4fbx

Go back to Bromine Binding Sites List in 4fbx
Bromine binding site 2 out of 4 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 Bromine with other atoms in the Br 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
B:Br1

b:91.0
occ:0.67
 BR2 B:0TJ1 0.0 91.0 0.7
CAK B:0TJ1 1.9 42.0 0.7
CAL B:0TJ1 2.9 42.1 0.7
CAM B:0TJ1 2.9 42.9 0.7
BR3 B:0TJ1 3.3 76.6 0.7
BR1 B:0TJ1 3.4 91.2 0.7
CD1 A:ILE95 3.6 25.9 1.0
CG1 A:VAL66 3.8 29.4 1.0
CB A:VAL66 3.9 29.0 1.0
CG2 A:VAL66 3.9 30.7 1.0
CB A:VAL116 3.9 73.9 1.0
CG2 A:VAL116 4.1 73.7 1.0
CAN B:0TJ1 4.2 43.3 0.7
CAO B:0TJ1 4.2 44.8 0.7
CG1 A:ILE95 4.4 23.1 1.0
CB A:PHE113 4.4 20.4 1.0
O A:GLU114 4.5 32.2 1.0
N A:VAL116 4.7 44.3 1.0
CD2 A:PHE113 4.7 26.8 1.0
CG A:PHE113 4.7 24.3 1.0
CAP B:0TJ1 4.8 45.1 0.7
CG1 A:VAL116 4.9 74.7 1.0
CA A:VAL116 4.9 49.6 1.0
CG2 A:ILE174 4.9 18.5 1.0

Bromine binding site 3 out of 4 in 4fbx

Go back to Bromine Binding Sites List in 4fbx
Bromine binding site 3 out of 4 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 Bromine with other atoms in the Br 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
B:Br1

b:76.6
occ:0.67
 BR3 B:0TJ1 0.0 76.6 0.7
CAL B:0TJ1 1.9 42.1 0.7
CAN B:0TJ1 2.9 43.3 0.7
CAK B:0TJ1 2.9 42.0 0.7
O A:HOH595 3.0 28.3 1.0
BR4 B:0TJ1 3.2 0.0 0.7
BR2 B:0TJ1 3.3 91.0 0.7
CE2 A:PHE113 3.8 26.0 1.0
CD2 A:PHE113 3.8 26.8 1.0
CAM B:0TJ1 4.2 42.9 0.7
CAP B:0TJ1 4.2 45.1 0.7
CB A:ILE174 4.2 20.3 1.0
CD1 A:ILE174 4.3 20.5 1.0
CE A:LYS68 4.3 39.5 1.0
CG2 A:ILE174 4.3 18.5 1.0
CZ A:PHE113 4.5 24.2 1.0
CG A:PHE113 4.5 24.3 1.0
CG1 A:ILE95 4.6 23.1 1.0
CAO B:0TJ1 4.7 44.8 0.7
CD A:LYS68 4.8 33.1 1.0
CG1 A:ILE174 4.9 18.6 1.0
CD1 A:ILE95 4.9 25.9 1.0
CG1 A:VAL66 4.9 29.4 1.0

Bromine binding site 4 out of 4 in 4fbx

Go back to Bromine Binding Sites List in 4fbx
Bromine binding site 4 out of 4 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 Bromine with other atoms in the Br 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
B:Br1

b:0.0
occ:0.67
 BR4 B:0TJ1 0.0 0.0 0.7
CAN B:0TJ1 1.9 43.3 0.7
CAL B:0TJ1 2.9 42.1 0.7
CAP B:0TJ1 3.0 45.1 0.7
BR3 B:0TJ1 3.2 76.6 0.7
NAA B:0TJ1 3.3 46.8 0.7
CA B:0TJ1 3.4 45.0 0.7
N B:0TJ1 3.5 45.4 0.7
CD1 A:ILE174 3.7 20.5 1.0
C B:0TJ1 3.7 46.5 0.7
CG2 A:VAL53 3.9 31.0 1.0
O A:HOH595 4.1 28.3 1.0
CD A:LYS68 4.2 33.1 1.0
CAK B:0TJ1 4.2 42.0 0.7
CAO B:0TJ1 4.3 44.8 0.7
CE A:LYS68 4.6 39.5 1.0
CAM B:0TJ1 4.8 42.9 0.7
CG1 A:VAL53 4.8 33.2 1.0
CAG B:0TJ1 4.8 44.1 0.7
CG1 A:ILE174 4.9 18.6 1.0
O B:0TJ1 4.9 47.7 0.7
OG A:SER51 4.9 88.2 1.0
CB A:VAL53 4.9 30.8 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: Wed Jul 10 21:14:31 2024

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