Bromine in PDB 3kxm: Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor K74

All present enzymatic activity of Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor K74:
2.7.11.1;

The structure of Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor K74, PDB code: 3kxm 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)	69.34 / 1.75
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	142.185, 60.533, 45.873, 90.00, 103.04, 90.00
R / Rfree (%)	22.4 / 28.2

The binding sites of Bromine atom in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor K74 (pdb code 3kxm). 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 K74, PDB code: 3kxm:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor K74


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 K74 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:96.0 occ:1.00 BR32 A:K741 0.0 96.0 1.0 C1 A:K741 1.9 88.2 1.0 C2 A:K741 2.9 87.5 1.0 C6 A:K741 2.9 86.4 1.0 O A:HOH507 3.2 18.5 1.0 BR34 A:K741 3.2 84.0 1.0 N13 A:K741 3.2 86.9 1.0 CD1 A:ILE174 3.7 28.4 1.0 CG2 A:VAL53 3.7 34.1 1.0 CD A:LYS68 3.9 33.3 1.0 C3 A:K741 4.2 86.5 1.0 CE A:LYS68 4.2 35.9 1.0 C5 A:K741 4.2 85.6 1.0 CG1 A:VAL53 4.2 35.1 1.0 CG A:LYS68 4.5 32.1 1.0 O28 A:K741 4.5 90.4 1.0 C15 A:K741 4.5 86.5 1.0 CG1 A:ILE174 4.6 25.6 1.0 CB A:VAL53 4.7 34.0 1.0 NZ A:LYS68 4.7 34.8 1.0 CB A:ILE174 4.7 25.5 1.0 O A:HOH508 4.8 26.6 1.0 C4 A:K741 4.8 86.1 1.0 N A:ASP175 4.9 26.6 1.0 CB A:LYS68 4.9 27.3 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor K74


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 K74 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:84.0 occ:1.00 BR34 A:K741 0.0 84.0 1.0 C6 A:K741 1.9 86.4 1.0 C1 A:K741 2.8 88.2 1.0 C5 A:K741 2.9 85.6 1.0 O A:HOH507 3.0 18.5 1.0 BR32 A:K741 3.2 96.0 1.0 BR36 A:K741 3.3 83.6 1.0 CD2 A:PHE113 3.5 24.6 1.0 CG A:PHE113 3.6 24.6 1.0 CG2 A:VAL95 3.7 26.8 1.0 CE2 A:PHE113 3.9 26.9 1.0 CG2 A:ILE174 4.0 23.6 1.0 CB A:PHE113 4.0 29.5 1.0 CB A:ILE174 4.1 25.5 1.0 C2 A:K741 4.1 87.5 1.0 CG2 A:ILE66 4.2 31.6 1.0 C4 A:K741 4.2 86.1 1.0 CD1 A:PHE113 4.2 29.3 1.0 CZ A:PHE113 4.4 24.2 1.0 CD1 A:ILE174 4.5 28.4 1.0 CE1 A:PHE113 4.6 21.1 1.0 CB A:ILE66 4.6 30.1 1.0 CB A:VAL95 4.7 24.1 1.0 C3 A:K741 4.7 86.5 1.0 CG1 A:VAL95 4.9 24.3 1.0 CG1 A:ILE174 4.9 25.6 1.0 CG1 A:ILE66 5.0 32.6 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor K74


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 K74 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:83.6 occ:1.00 BR36 A:K741 0.0 83.6 1.0 C5 A:K741 1.9 85.6 1.0 C6 A:K741 2.9 86.4 1.0 C4 A:K741 2.9 86.1 1.0 BR34 A:K741 3.3 84.0 1.0 BR38 A:K741 3.3 88.8 1.0 CG1 A:ILE66 3.4 32.6 1.0 O A:GLU114 3.6 39.8 1.0 CG2 A:VAL116 3.8 36.7 1.0 CB A:VAL116 4.0 37.7 1.0 CB A:ILE66 4.1 30.1 1.0 CG2 A:VAL95 4.1 26.8 1.0 N A:VAL116 4.2 40.0 1.0 C1 A:K741 4.2 88.2 1.0 CG2 A:ILE174 4.3 23.6 1.0 CD1 A:ILE66 4.3 35.0 1.0 C3 A:K741 4.3 86.5 1.0 CG A:MET163 4.4 32.4 1.0 CG2 A:ILE66 4.5 31.6 1.0 CA A:VAL116 4.7 39.0 1.0 CB A:PHE113 4.7 29.5 1.0 C A:GLU114 4.7 38.0 1.0 C2 A:K741 4.7 87.5 1.0 C A:TYR115 4.9 37.2 1.0 O A:VAL116 5.0 40.0 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor K74


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 K74 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:88.8 occ:1.00 BR38 A:K741 0.0 88.8 1.0 C4 A:K741 1.9 86.1 1.0 C5 A:K741 2.9 85.6 1.0 C3 A:K741 3.0 86.5 1.0 O A:VAL116 3.0 40.0 1.0 C40 A:K741 3.3 85.2 1.0 BR36 A:K741 3.3 83.6 1.0 SD A:MET163 3.4 36.5 1.0 O A:HOH422 3.4 29.4 1.0 N17 A:K741 3.5 85.9 1.0 CD1 A:ILE66 3.8 35.0 1.0 CG A:MET163 3.8 32.4 1.0 CB A:VAL116 3.9 37.7 1.0 C A:VAL116 4.0 40.2 1.0 CB A:ASN118 4.0 38.0 1.0 CG1 A:ILE66 4.1 32.6 1.0 C6 A:K741 4.2 86.4 1.0 C2 A:K741 4.3 87.5 1.0 N A:VAL116 4.3 40.0 1.0 CA A:VAL116 4.4 39.0 1.0 CB A:MET163 4.4 30.3 1.0 N A:ASN118 4.5 39.6 1.0 CG1 A:VAL116 4.7 34.2 1.0 C15 A:K741 4.7 86.5 1.0 C1 A:K741 4.7 88.2 1.0 CG2 A:VAL116 4.8 36.7 1.0 CA A:ASN118 4.9 38.7 1.0

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