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Bromine in PDB 4ub7: High-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26) Showing An Extreme Distortion of the Atp-Binding Loop Combined with A Pi-Halogen Bond

Enzymatic activity of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26) Showing An Extreme Distortion of the Atp-Binding Loop Combined with A Pi-Halogen Bond

All present enzymatic activity of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26) Showing An Extreme Distortion of the Atp-Binding Loop Combined with A Pi-Halogen Bond:
2.7.11.1;

Protein crystallography data

The structure of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26) Showing An Extreme Distortion of the Atp-Binding Loop Combined with A Pi-Halogen Bond, PDB code: 4ub7 was solved by K.Niefind, N.Bischoff, B.Guerra, A.Golub, O.-G.Issinger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.00 / 2.10
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 72.593, 72.593, 135.513, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 21.9

Other elements in 4ub7:

The structure of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26) Showing An Extreme Distortion of the Atp-Binding Loop Combined with A Pi-Halogen Bond also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26) Showing An Extreme Distortion of the Atp-Binding Loop Combined with A Pi-Halogen Bond (pdb code 4ub7). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26) Showing An Extreme Distortion of the Atp-Binding Loop Combined with A Pi-Halogen Bond, PDB code: 4ub7:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 4ub7

Go back to Bromine Binding Sites List in 4ub7
Bromine binding site 1 out of 2 in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26) Showing An Extreme Distortion of the Atp-Binding Loop Combined with A Pi-Halogen Bond


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26) Showing An Extreme Distortion of the Atp-Binding Loop Combined with A Pi-Halogen Bond within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:57.7
occ:1.00
 BRF A:3G5401 0.0 57.7 1.0
CAQ A:3G5401 1.9 37.9 1.0
CAW A:3G5401 2.9 34.4 1.0
CAK A:3G5401 2.9 44.5 1.0
OAM A:3G5401 3.0 46.3 1.0
CG A:TYR50 3.6 57.0 1.0
CD1 A:TYR50 3.6 55.1 1.0
CD2 A:TYR50 3.8 51.9 1.0
CA A:GLY46 3.9 77.5 1.0
CE1 A:TYR50 3.9 58.4 1.0
N A:GLY46 4.1 66.2 1.0
CB A:TYR50 4.1 48.2 1.0
CE2 A:TYR50 4.1 36.5 1.0
CAV A:3G5401 4.2 45.7 1.0
CZ A:TYR50 4.2 54.4 1.0
CAO A:3G5401 4.2 55.3 1.0
CE A:MET163 4.2 58.7 1.0
CG1 A:VAL53 4.3 35.1 1.0
CAT A:3G5401 4.3 37.0 1.0
SD A:MET163 4.3 65.3 1.0
ND2 A:ASN118 4.4 76.5 1.0
CAJ A:3G5401 4.5 44.4 1.0
CB A:LEU45 4.5 44.6 1.0
C A:LEU45 4.5 55.2 1.0
CAL A:3G5401 4.7 49.7 1.0
O A:HOH573 4.7 45.4 1.0
CB A:VAL53 4.9 39.8 1.0
O A:LEU45 4.9 47.5 1.0
CAR A:3G5401 4.9 41.2 1.0

Bromine binding site 2 out of 2 in 4ub7

Go back to Bromine Binding Sites List in 4ub7
Bromine binding site 2 out of 2 in the High-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26) Showing An Extreme Distortion of the Atp-Binding Loop Combined with A Pi-Halogen Bond


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of High-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26) Showing An Extreme Distortion of the Atp-Binding Loop Combined with A Pi-Halogen Bond within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:0.3
occ:1.00
 BRE A:3G5401 0.0 0.3 1.0
CAO A:3G5401 1.9 55.3 1.0
CAL A:3G5401 2.9 49.7 1.0
CAK A:3G5401 2.9 44.5 1.0
O A:HOH647 3.3 59.3 1.0
O A:HOH636 3.9 56.6 1.0
N A:ASN118 4.1 67.4 1.0
CB A:ASN118 4.2 73.1 1.0
CAQ A:3G5401 4.2 37.9 1.0
CD2 A:LEU45 4.2 40.2 1.0
CAV A:3G5401 4.2 45.7 1.0
O A:VAL116 4.4 80.8 1.0
CD1 A:LEU45 4.6 39.1 1.0
CAW A:3G5401 4.7 34.4 1.0
CA A:ASN118 4.7 71.1 1.0
CA A:ASN117 4.8 78.4 1.0
C A:ASN117 4.8 74.1 1.0
O A:HOH573 4.8 45.4 1.0
CE1 A:HIS115 4.9 86.3 1.0
CG A:LEU45 4.9 41.3 1.0
O A:ASN118 4.9 86.1 1.0

Reference:

B.Guerra, N.Bischoff, V.G.Bdzhola, S.M.Yarmoluk, O.G.Issinger, A.G.Golub, K.Niefind. A Note of Caution on the Role of Halogen Bonds For Protein Kinase/Inhibitor Recognition Suggested By High- and Low-Salt CK2 Alpha Complex Structures. Acs Chem.Biol. V. 10 1654 2015.
ISSN: ESSN 1554-8937
PubMed: 25961323
DOI: 10.1021/ACSCHEMBIO.5B00235
Page generated: Wed Jul 10 22:43:43 2024

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