Atomistry » Bromine » PDB 4tm3-4x4t » 4ub7
Atomistry »
  Bromine »
    PDB 4tm3-4x4t »
      4ub7 »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy