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Bromine in PDB 1j91: Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole

Enzymatic activity of Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole

All present enzymatic activity of Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole:
2.7.1.37;

Protein crystallography data

The structure of Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole, PDB code: 1j91 was solved by R.Battistutta, E.De Moliner, S.Sarno, G.Zanotti, L.A.Pinna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.92 / 2.22
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 48.255, 55.943, 60.302, 89.77, 102.51, 99.27
R / Rfree (%) 20.5 / 26.8

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole (pdb code 1j91). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole, PDB code: 1j91:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 1j91

Go back to Bromine Binding Sites List in 1j91
Bromine binding site 1 out of 8 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br338

b:45.4
occ:1.00
 BR10 A:TBS338 0.0 45.4 1.0
C4 A:TBS338 1.9 50.6 1.0
C6 A:TBS338 2.9 48.9 1.0
C1 A:TBS338 2.9 57.7 1.0
N5 A:TBS338 3.3 42.6 1.0
BR11 A:TBS338 3.4 60.5 1.0
O A:HOH339 3.4 23.0 1.0
CG2 A:ILE174 3.8 24.6 1.0
CG2 A:ILE66 3.9 34.3 1.0
CB A:ILE174 4.1 27.3 1.0
CG2 A:VAL95 4.2 23.6 1.0
C7 A:TBS338 4.2 51.6 1.0
CB A:ILE66 4.3 32.5 1.0
C2 A:TBS338 4.3 56.9 1.0
CG1 A:ILE66 4.4 34.4 1.0
CD2 A:PHE113 4.4 28.5 1.0
CD1 A:ILE174 4.5 27.3 1.0
CG A:PHE113 4.5 21.2 1.0
CB A:PHE113 4.6 24.0 1.0
CG2 A:VAL116 4.6 56.2 1.0
N9 A:TBS338 4.7 44.1 1.0
C3 A:TBS338 4.8 59.7 1.0
CE2 A:PHE113 4.9 26.1 1.0
CG1 A:ILE174 4.9 24.4 1.0

Bromine binding site 2 out of 8 in 1j91

Go back to Bromine Binding Sites List in 1j91
Bromine binding site 2 out of 8 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br338

b:60.5
occ:1.00
 BR11 A:TBS338 0.0 60.5 1.0
C1 A:TBS338 1.9 57.7 1.0
C4 A:TBS338 2.9 50.6 1.0
C2 A:TBS338 2.9 56.9 1.0
BR10 A:TBS338 3.4 45.4 1.0
BR12 A:TBS338 3.4 84.1 1.0
CG1 A:ILE66 4.0 34.4 1.0
CB A:VAL116 4.1 49.6 1.0
CD1 A:ILE66 4.1 39.1 1.0
C6 A:TBS338 4.2 48.9 1.0
C3 A:TBS338 4.3 59.7 1.0
CG2 A:ILE66 4.3 34.3 1.0
CG1 A:VAL116 4.5 50.7 1.0
CD1 A:ILE174 4.6 27.3 1.0
O A:VAL116 4.6 59.1 1.0
CE A:MET163 4.6 42.5 1.0
C7 A:TBS338 4.7 51.6 1.0
CB A:ILE66 4.8 32.5 1.0
CG A:MET163 4.8 36.2 1.0
OD1 A:ASN118 4.8 87.8 1.0
CG2 A:VAL116 4.8 56.2 1.0
CG1 A:VAL53 4.8 30.8 1.0
SD A:MET163 4.8 44.5 1.0
CG2 A:VAL45 4.9 51.1 1.0

Bromine binding site 3 out of 8 in 1j91

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Bromine binding site 3 out of 8 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br338

b:84.1
occ:1.00
 BR12 A:TBS338 0.0 84.1 1.0
C2 A:TBS338 1.9 56.9 1.0
C3 A:TBS338 2.9 59.7 1.0
C1 A:TBS338 3.0 57.7 1.0
BR13 A:TBS338 3.4 68.9 1.0
BR11 A:TBS338 3.4 60.5 1.0
CG2 A:VAL45 3.5 51.1 1.0
O A:VAL45 4.0 50.2 1.0
CE A:MET163 4.0 42.5 1.0
CE1 A:HIS160 4.2 39.1 1.0
C7 A:TBS338 4.2 51.6 1.0
C4 A:TBS338 4.3 50.6 1.0
NE2 A:HIS160 4.3 47.1 1.0
CG1 A:VAL53 4.5 30.8 1.0
CB A:VAL45 4.7 53.1 1.0
C A:VAL45 4.7 51.6 1.0
C6 A:TBS338 4.7 48.9 1.0
CB A:VAL53 4.9 33.8 1.0

Bromine binding site 4 out of 8 in 1j91

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Bromine binding site 4 out of 8 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br338

b:68.9
occ:1.00
 BR13 A:TBS338 0.0 68.9 1.0
C3 A:TBS338 1.9 59.7 1.0
C7 A:TBS338 2.9 51.6 1.0
C2 A:TBS338 2.9 56.9 1.0
NE A:ARG47 3.0 87.3 1.0
CZ A:ARG47 3.2 91.9 1.0
N8 A:TBS338 3.3 48.9 1.0
BR12 A:TBS338 3.4 84.1 1.0
NH2 A:ARG47 3.5 92.5 1.0
CE1 A:HIS160 3.5 39.1 1.0
CD A:ARG47 3.6 81.3 1.0
CG2 A:VAL53 3.7 27.4 1.0
NH1 A:ARG47 3.9 93.5 1.0
C6 A:TBS338 4.2 48.9 1.0
NE2 A:HIS160 4.2 47.1 1.0
CB A:VAL53 4.2 33.8 1.0
C1 A:TBS338 4.3 57.7 1.0
O A:GLY46 4.3 60.2 1.0
CG A:ARG47 4.4 76.3 1.0
N9 A:TBS338 4.5 44.1 1.0
ND1 A:HIS160 4.6 38.5 1.0
CG1 A:VAL53 4.7 30.8 1.0
O A:VAL45 4.8 50.2 1.0
C4 A:TBS338 4.8 50.6 1.0
C A:GLY46 4.8 60.2 1.0
CA A:GLY46 5.0 55.4 1.0

Bromine binding site 5 out of 8 in 1j91

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Bromine binding site 5 out of 8 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br338

b:48.5
occ:1.00
 BR10 B:TBS338 0.0 48.5 1.0
C4 B:TBS338 1.9 50.1 1.0
C6 B:TBS338 2.9 47.2 1.0
C1 B:TBS338 3.0 57.8 1.0
N5 B:TBS338 3.3 39.4 1.0
BR11 B:TBS338 3.4 63.5 1.0
CG2 B:ILE174 3.8 20.5 1.0
O B:HOH339 3.8 30.3 1.0
CG2 B:ILE66 3.9 34.5 1.0
CG2 B:VAL95 4.1 25.4 1.0
C7 B:TBS338 4.2 50.5 1.0
CB B:ILE174 4.2 24.8 1.0
C2 B:TBS338 4.3 59.6 1.0
CD2 B:PHE113 4.3 25.1 1.0
CG B:PHE113 4.4 28.6 1.0
CB B:ILE66 4.4 32.5 1.0
CB B:PHE113 4.4 23.2 1.0
CG1 B:ILE66 4.6 36.1 1.0
CD1 B:ILE174 4.7 22.2 1.0
N9 B:TBS338 4.7 48.8 1.0
C3 B:TBS338 4.8 59.6 1.0
CE2 B:PHE113 4.9 25.2 1.0

Bromine binding site 6 out of 8 in 1j91

Go back to Bromine Binding Sites List in 1j91
Bromine binding site 6 out of 8 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br338

b:63.5
occ:1.00
 BR11 B:TBS338 0.0 63.5 1.0
C1 B:TBS338 1.9 57.8 1.0
C4 B:TBS338 2.9 50.1 1.0
C2 B:TBS338 2.9 59.6 1.0
BR12 B:TBS338 3.4 83.5 1.0
BR10 B:TBS338 3.4 48.5 1.0
CD1 B:ILE66 4.0 36.4 1.0
CE B:MET163 4.1 40.6 1.0
CG1 B:ILE66 4.1 36.1 1.0
O B:VAL116 4.1 54.0 1.0
C6 B:TBS338 4.2 47.2 1.0
C3 B:TBS338 4.3 59.6 1.0
CG2 B:ILE66 4.4 34.5 1.0
CB B:VAL116 4.4 50.2 1.0
CB B:ASN118 4.7 77.8 1.0
C7 B:TBS338 4.7 50.5 1.0
CG B:MET163 4.7 32.3 1.0
CG1 B:VAL116 4.8 49.0 1.0
CG1 B:VAL53 4.8 33.5 1.0
CB B:ILE66 4.9 32.5 1.0
C B:VAL116 4.9 50.7 1.0
CD1 B:ILE174 4.9 22.2 1.0
SD B:MET163 5.0 39.3 1.0

Bromine binding site 7 out of 8 in 1j91

Go back to Bromine Binding Sites List in 1j91
Bromine binding site 7 out of 8 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br338

b:83.5
occ:1.00
 BR12 B:TBS338 0.0 83.5 1.0
C2 B:TBS338 1.9 59.6 1.0
C3 B:TBS338 2.9 59.6 1.0
C1 B:TBS338 3.0 57.8 1.0
BR11 B:TBS338 3.4 63.5 1.0
BR13 B:TBS338 3.4 74.4 1.0
CE B:MET163 3.7 40.6 1.0
O B:VAL45 3.7 53.0 1.0
C7 B:TBS338 4.2 50.5 1.0
CB B:ASN118 4.2 77.8 1.0
O B:HOH391 4.3 54.7 1.0
C4 B:TBS338 4.3 50.1 1.0
CG2 B:VAL45 4.3 48.0 1.0
NE2 B:HIS160 4.4 39.8 1.0
CA B:GLY46 4.4 47.7 1.0
C B:VAL45 4.4 46.1 1.0
CG1 B:VAL53 4.5 33.5 1.0
CE1 B:HIS160 4.6 35.2 1.0
CB B:VAL53 4.7 31.9 1.0
N B:GLY46 4.7 42.9 1.0
C6 B:TBS338 4.8 47.2 1.0

Bromine binding site 8 out of 8 in 1j91

Go back to Bromine Binding Sites List in 1j91
Bromine binding site 8 out of 8 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Atp-Competitive Inhibitor 4,5,6,7- Tetrabromobenzotriazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br338

b:74.4
occ:1.00
 BR13 B:TBS338 0.0 74.4 1.0
C3 B:TBS338 1.9 59.6 1.0
C7 B:TBS338 2.9 50.5 1.0
C2 B:TBS338 3.0 59.6 1.0
O B:HOH391 3.2 54.7 1.0
O B:ARG47 3.3 60.1 1.0
N8 B:TBS338 3.3 46.6 1.0
BR12 B:TBS338 3.4 83.5 1.0
CE1 B:HIS160 3.5 35.2 1.0
CG2 B:VAL53 3.6 31.4 1.0
N B:ARG47 3.8 54.6 1.0
C B:ARG47 3.8 60.9 1.0
NE2 B:HIS160 3.9 39.8 1.0
C6 B:TBS338 4.2 47.2 1.0
CA B:ARG47 4.3 58.4 1.0
CB B:VAL53 4.3 31.9 1.0
C1 B:TBS338 4.3 57.8 1.0
C B:GLY46 4.3 51.1 1.0
CA B:GLY46 4.5 47.7 1.0
N9 B:TBS338 4.5 48.8 1.0
N B:GLY48 4.6 63.8 1.0
ND1 B:HIS160 4.7 38.4 1.0
C4 B:TBS338 4.8 50.1 1.0
CG1 B:VAL53 4.9 33.5 1.0
O B:HOH424 4.9 52.3 1.0
CA B:GLY48 5.0 64.7 1.0

Reference:

R.Battistutta, E.De Moliner, S.Sarno, G.Zanotti, L.A.Pinna. Structural Features Underlying Selective Inhibition of Protein Kinase CK2 By Atp Site-Directed Tetrabromo-2-Benzotriazole. Protein Sci. V. 10 2200 2001.
ISSN: ISSN 0961-8368
PubMed: 11604527
DOI: 10.1110/PS.19601
Page generated: Wed Jul 10 16:45:11 2024

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