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Bromine in PDB 3kxg: Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor 3,4,5,6,7-Pentabromo-1H-Indazole (K64)

Enzymatic activity of Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor 3,4,5,6,7-Pentabromo-1H-Indazole (K64)

All present enzymatic activity of Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor 3,4,5,6,7-Pentabromo-1H-Indazole (K64):
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor 3,4,5,6,7-Pentabromo-1H-Indazole (K64), PDB code: 3kxg 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 / 1.70
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 142.467, 60.370, 45.514, 90.00, 103.13, 90.00
R / Rfree (%) 21.4 / 26.3

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 3,4,5,6,7-Pentabromo-1H-Indazole (K64) (pdb code 3kxg). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 5 binding sites of Bromine where determined in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor 3,4,5,6,7-Pentabromo-1H-Indazole (K64), PDB code: 3kxg:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in 3kxg

Go back to Bromine Binding Sites List in 3kxg
Bromine binding site 1 out of 5 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor 3,4,5,6,7-Pentabromo-1H-Indazole (K64)


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 3,4,5,6,7-Pentabromo-1H-Indazole (K64) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1

b:58.2
occ:1.00
 BR13 A:K6X1 0.0 58.2 1.0
C1 A:K6X1 1.9 60.0 1.0
C6 A:K6X1 2.9 60.6 1.0
O A:VAL116 2.9 21.3 1.0
C2 A:K6X1 2.9 60.2 1.0
BR15 A:K6X1 3.3 58.7 1.0
O A:HOH489 3.3 43.0 1.0
BR28 A:K6X1 3.3 68.0 1.0
C25 A:K6X1 3.5 60.8 1.0
C A:VAL116 3.8 21.2 1.0
CB A:VAL116 3.8 20.5 1.0
CD1 A:ILE66 3.8 17.5 1.0
SD A:MET163 3.9 21.6 1.0
CG1 A:ILE66 3.9 15.1 1.0
CG A:MET163 4.0 15.8 1.0
N A:VAL116 4.0 19.1 1.0
CA A:VAL116 4.1 20.6 1.0
CB A:ASN118 4.1 21.8 1.0
C5 A:K6X1 4.1 60.8 1.0
C3 A:K6X1 4.2 60.7 1.0
CB A:MET163 4.5 14.4 1.0
N A:ASN118 4.6 22.8 1.0
CG1 A:VAL116 4.6 20.8 1.0
C4 A:K6X1 4.7 60.8 1.0
N23 A:K6X1 4.8 60.4 1.0
CG2 A:VAL116 4.8 22.3 1.0
N A:ASN117 5.0 22.9 1.0

Bromine binding site 2 out of 5 in 3kxg

Go back to Bromine Binding Sites List in 3kxg
Bromine binding site 2 out of 5 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor 3,4,5,6,7-Pentabromo-1H-Indazole (K64)


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 3,4,5,6,7-Pentabromo-1H-Indazole (K64) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1

b:58.7
occ:1.00
 BR15 A:K6X1 0.0 58.7 1.0
C6 A:K6X1 1.9 60.6 1.0
C1 A:K6X1 2.8 60.0 1.0
C5 A:K6X1 2.8 60.8 1.0
BR17 A:K6X1 3.3 60.4 1.0
BR13 A:K6X1 3.3 58.2 1.0
O A:GLU114 3.6 23.2 1.0
CG1 A:ILE66 3.6 15.1 1.0
CG2 A:VAL116 3.9 22.3 1.0
CB A:VAL116 4.0 20.5 1.0
CB A:ILE66 4.0 14.1 1.0
CG2 A:VAL95 4.1 14.3 1.0
N A:VAL116 4.1 19.1 1.0
C2 A:K6X1 4.1 60.2 1.0
C4 A:K6X1 4.2 60.8 1.0
CG2 A:ILE174 4.4 8.3 1.0
CG2 A:ILE66 4.4 14.2 1.0
CG A:MET163 4.6 15.8 1.0
CA A:VAL116 4.6 20.6 1.0
CB A:PHE113 4.6 14.8 1.0
CD1 A:ILE66 4.6 17.5 1.0
C3 A:K6X1 4.7 60.7 1.0
C A:GLU114 4.8 21.0 1.0
C A:TYR115 4.8 19.0 1.0
CA A:TYR115 5.0 19.1 1.0

Bromine binding site 3 out of 5 in 3kxg

Go back to Bromine Binding Sites List in 3kxg
Bromine binding site 3 out of 5 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor 3,4,5,6,7-Pentabromo-1H-Indazole (K64)


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 3,4,5,6,7-Pentabromo-1H-Indazole (K64) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1

b:60.4
occ:1.00
 BR17 A:K6X1 0.0 60.4 1.0
C5 A:K6X1 1.9 60.8 1.0
C6 A:K6X1 2.8 60.6 1.0
C4 A:K6X1 2.8 60.8 1.0
O A:HOH344 2.9 18.4 1.0
BR19 A:K6X1 3.3 60.6 1.0
BR15 A:K6X1 3.3 58.7 1.0
CD2 A:PHE113 3.6 13.1 1.0
CG A:PHE113 3.7 14.0 1.0
CG2 A:VAL95 3.8 14.3 1.0
CG2 A:ILE174 3.9 8.3 1.0
CE2 A:PHE113 4.0 13.4 1.0
CB A:ILE174 4.1 10.2 1.0
CB A:PHE113 4.1 14.8 1.0
CG2 A:ILE66 4.1 14.2 1.0
C1 A:K6X1 4.1 60.0 1.0
C3 A:K6X1 4.1 60.7 1.0
CD1 A:PHE113 4.3 14.3 1.0
CZ A:PHE113 4.5 12.5 1.0
CD1 A:ILE174 4.6 10.4 1.0
CB A:ILE66 4.6 14.1 1.0
C2 A:K6X1 4.6 60.2 1.0
CE1 A:PHE113 4.6 12.5 1.0
CB A:VAL95 4.8 11.7 1.0
OD1 A:ASP175 4.9 14.3 0.4
CG1 A:ILE174 4.9 11.2 1.0
CG1 A:VAL95 5.0 11.0 1.0

Bromine binding site 4 out of 5 in 3kxg

Go back to Bromine Binding Sites List in 3kxg
Bromine binding site 4 out of 5 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor 3,4,5,6,7-Pentabromo-1H-Indazole (K64)


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 3,4,5,6,7-Pentabromo-1H-Indazole (K64) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1

b:60.6
occ:1.00
 BR19 A:K6X1 0.0 60.6 1.0
C4 A:K6X1 1.9 60.8 1.0
C5 A:K6X1 2.8 60.8 1.0
C3 A:K6X1 2.9 60.7 1.0
OD1 A:ASP175 3.1 14.3 0.4
BR17 A:K6X1 3.3 60.4 1.0
N21 A:K6X1 3.3 60.7 1.0
O A:HOH344 3.4 18.4 1.0
CG2 A:VAL53 3.5 17.0 1.0
CD1 A:ILE174 3.8 10.4 1.0
O A:HOH543 3.8 39.9 1.0
CG A:ASP175 3.9 11.7 0.4
CG1 A:VAL53 4.0 17.7 1.0
OD2 A:ASP175 4.1 13.2 0.4
C2 A:K6X1 4.1 60.2 1.0
C6 A:K6X1 4.2 60.6 1.0
CB A:VAL53 4.4 16.9 1.0
CE A:LYS68 4.5 26.1 1.0
CG A:LYS68 4.5 18.5 1.0
CD A:LYS68 4.6 21.9 1.0
C1 A:K6X1 4.7 60.0 1.0
N23 A:K6X1 4.7 60.4 1.0
CG2 A:ILE66 4.8 14.2 1.0
CG1 A:ILE174 4.8 11.2 1.0
O A:HOH559 4.8 32.4 1.0
CB A:ILE174 4.9 10.2 1.0

Bromine binding site 5 out of 5 in 3kxg

Go back to Bromine Binding Sites List in 3kxg
Bromine binding site 5 out of 5 in the Crystal Structure of Z. Mays CK2 Kinase Alpha Subunit in Complex with the Inhibitor 3,4,5,6,7-Pentabromo-1H-Indazole (K64)


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 Inhibitor 3,4,5,6,7-Pentabromo-1H-Indazole (K64) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1

b:68.0
occ:1.00
 BR28 A:K6X1 0.0 68.0 1.0
C25 A:K6X1 2.0 60.8 1.0
N23 A:K6X1 3.0 60.4 1.0
C2 A:K6X1 3.1 60.2 1.0
O A:HOH547 3.1 47.4 1.0
O A:HOH489 3.1 43.0 1.0
BR13 A:K6X1 3.3 58.2 1.0
C1 A:K6X1 3.6 60.0 1.0
CB A:ASN118 3.7 21.8 1.0
SD A:MET163 3.9 21.6 1.0
ND2 A:ASN118 4.0 17.9 1.0
N21 A:K6X1 4.1 60.7 1.0
C3 A:K6X1 4.2 60.7 1.0
CG2 A:VAL45 4.2 19.3 1.0
CG A:ASN118 4.3 21.3 1.0
CB A:VAL45 4.3 19.8 1.0
O A:VAL45 4.8 21.6 1.0
CE A:MET163 4.9 21.7 1.0
CA A:ASN118 4.9 21.9 1.0
O A:VAL116 4.9 21.3 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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