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Bromine in PDB 3kxh: Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor (2-Dymethylammino-4,5,6,7-Tetrabromobenzoimidazol-1YL- Acetic Acid (K66)

Enzymatic activity of Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor (2-Dymethylammino-4,5,6,7-Tetrabromobenzoimidazol-1YL- Acetic Acid (K66)

All present enzymatic activity of Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor (2-Dymethylammino-4,5,6,7-Tetrabromobenzoimidazol-1YL- Acetic Acid (K66):
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor (2-Dymethylammino-4,5,6,7-Tetrabromobenzoimidazol-1YL- Acetic Acid (K66), PDB code: 3kxh was solved by E.Papinutto, C.Franchin, R.Battistutta, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 69.84 / 1.70
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 143.838, 60.411, 47.094, 90.00, 103.93, 90.00
R / Rfree (%) 21.2 / 26.6

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor (2-Dymethylammino-4,5,6,7-Tetrabromobenzoimidazol-1YL- Acetic Acid (K66) (pdb code 3kxh). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor (2-Dymethylammino-4,5,6,7-Tetrabromobenzoimidazol-1YL- Acetic Acid (K66), PDB code: 3kxh:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 3kxh

Go back to Bromine Binding Sites List in 3kxh
Bromine binding site 1 out of 4 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor (2-Dymethylammino-4,5,6,7-Tetrabromobenzoimidazol-1YL- Acetic Acid (K66)


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 Inhibitor (2-Dymethylammino-4,5,6,7-Tetrabromobenzoimidazol-1YL- Acetic Acid (K66) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1

b:20.1
occ:1.00
 BR13 A:K661 0.0 20.1 1.0
C4 A:K661 1.9 7.0 1.0
C5 A:K661 2.9 17.1 1.0
C3 A:K661 2.9 12.8 1.0
C34 A:K661 2.9 16.6 1.0
C36 A:K661 2.9 18.2 1.0
N23 A:K661 3.2 16.3 1.0
BR15 A:K661 3.3 29.3 1.0
CD2 A:PHE113 3.3 13.7 1.0
O38 A:K661 3.3 20.9 1.0
O40 A:K661 3.4 21.4 1.0
CG A:PHE113 3.6 13.8 1.0
CE2 A:PHE113 3.6 15.8 1.0
CD1 A:PHE113 4.0 13.2 1.0
CZ A:PHE113 4.0 11.4 1.0
CG2 A:ILE66 4.0 11.2 1.0
CB A:PHE113 4.1 11.0 1.0
C6 A:K661 4.2 15.0 1.0
C2 A:K661 4.2 11.3 1.0
CE1 A:PHE113 4.2 9.2 1.0
CG2 A:VAL95 4.4 12.7 1.0
C25 A:K661 4.5 16.8 1.0
CG2 A:ILE174 4.5 13.3 1.0
CB A:ILE174 4.6 11.5 1.0
C1 A:K661 4.7 13.0 1.0
CB A:ILE66 4.8 11.8 1.0
CD1 A:ILE174 5.0 7.6 1.0
CG1 A:VAL95 5.0 9.6 1.0

Bromine binding site 2 out of 4 in 3kxh

Go back to Bromine Binding Sites List in 3kxh
Bromine binding site 2 out of 4 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor (2-Dymethylammino-4,5,6,7-Tetrabromobenzoimidazol-1YL- Acetic Acid (K66)


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 Inhibitor (2-Dymethylammino-4,5,6,7-Tetrabromobenzoimidazol-1YL- Acetic Acid (K66) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1

b:29.3
occ:1.00
 BR15 A:K661 0.0 29.3 1.0
C5 A:K661 1.9 17.1 1.0
C4 A:K661 2.8 7.0 1.0
C6 A:K661 2.8 15.0 1.0
BR17 A:K661 3.3 25.5 1.0
BR13 A:K661 3.3 20.1 1.0
O A:GLU114 3.3 15.9 1.0
CG1 A:ILE66 3.6 15.2 1.0
CB A:ILE66 3.9 11.8 1.0
CG2 A:VAL95 4.0 12.7 1.0
CG2 A:ILE66 4.0 11.2 1.0
C3 A:K661 4.1 12.8 1.0
C1 A:K661 4.2 13.0 1.0
CB A:PHE113 4.2 11.0 1.0
CG2 A:ILE174 4.5 13.3 1.0
C A:GLU114 4.5 13.7 1.0
CG2 A:VAL116 4.5 18.9 1.0
N A:VAL116 4.6 14.7 1.0
CD1 A:ILE66 4.6 18.4 1.0
C2 A:K661 4.7 11.3 1.0
CG A:PHE113 4.8 13.8 1.0
CB A:VAL116 4.9 16.9 1.0
CG A:MET163 5.0 15.7 1.0

Bromine binding site 3 out of 4 in 3kxh

Go back to Bromine Binding Sites List in 3kxh
Bromine binding site 3 out of 4 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor (2-Dymethylammino-4,5,6,7-Tetrabromobenzoimidazol-1YL- Acetic Acid (K66)


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 Inhibitor (2-Dymethylammino-4,5,6,7-Tetrabromobenzoimidazol-1YL- Acetic Acid (K66) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1

b:25.5
occ:1.00
 BR17 A:K661 0.0 25.5 1.0
C6 A:K661 1.9 15.0 1.0
C1 A:K661 2.8 13.0 1.0
C5 A:K661 2.8 17.1 1.0
BR15 A:K661 3.3 29.3 1.0
BR19 A:K661 3.3 35.9 1.0
O A:VAL116 3.3 18.4 1.0
SD A:MET163 3.7 17.8 1.0
CG A:MET163 3.9 15.7 1.0
CB A:VAL116 4.0 16.9 1.0
CD1 A:ILE66 4.1 18.4 1.0
CG1 A:ILE66 4.1 15.2 1.0
N A:VAL116 4.1 14.7 1.0
C2 A:K661 4.1 11.3 1.0
C4 A:K661 4.1 7.0 1.0
O A:HOH515 4.2 28.4 1.0
C A:VAL116 4.2 15.7 1.0
CA A:VAL116 4.4 16.1 1.0
CB A:MET163 4.5 11.1 1.0
CB A:ASN118 4.6 17.5 1.0
C3 A:K661 4.6 12.8 1.0
CG2 A:VAL116 4.7 18.9 1.0
CG1 A:VAL116 5.0 19.0 1.0

Bromine binding site 4 out of 4 in 3kxh

Go back to Bromine Binding Sites List in 3kxh
Bromine binding site 4 out of 4 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor (2-Dymethylammino-4,5,6,7-Tetrabromobenzoimidazol-1YL- Acetic Acid (K66)


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 Inhibitor (2-Dymethylammino-4,5,6,7-Tetrabromobenzoimidazol-1YL- Acetic Acid (K66) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1

b:35.9
occ:1.00
 BR19 A:K661 0.0 35.9 1.0
C1 A:K661 1.9 13.0 1.0
C2 A:K661 2.9 11.3 1.0
C6 A:K661 2.9 15.0 1.0
BR17 A:K661 3.3 25.5 1.0
SD A:MET163 3.3 17.8 1.0
N21 A:K661 3.3 14.8 1.0
O A:HOH514 3.8 25.9 1.0
C3 A:K661 4.1 12.8 1.0
C5 A:K661 4.2 17.1 1.0
O A:HOH515 4.3 28.4 1.0
CE A:MET163 4.3 18.3 1.0
CG2 A:VAL45 4.6 10.1 1.0
CG A:MET163 4.6 15.7 1.0
C25 A:K661 4.6 16.8 1.0
C4 A:K661 4.7 7.0 1.0
CB A:ASN118 4.7 17.5 1.0
ND2 A:ASN118 4.8 16.3 1.0
O A:VAL45 4.8 16.0 1.0

Reference:

S.Sarno, E.Papinutto, C.Franchin, J.Bain, M.Elliott, F.Meggio, Z.Kazimierczuk, A.Orzeszko, G.Zanotti, R.Battistutta, L.A.Pinna. Atp Site-Directed Inhibitors of Protein Kinase CK2: An Update. Curr Top Med Chem V. 11 1340 2011.
ISSN: ISSN 1568-0266
PubMed: 21513497
Page generated: Wed Jul 10 19:51:43 2024

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