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Chlorine 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:

Bromine (Br) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 3 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4ub7

Go back to Chlorine Binding Sites List in 4ub7
Chlorine binding site 1 out of 3 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 Chlorine with other atoms in the Cl 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:Cl402

b:33.4
occ:1.00
 ND1 A:HIS148 3.0 27.5 1.0
O A:HOH656 3.0 37.3 1.0
O A:HOH537 3.1 31.3 1.0
N A:ALA315 3.3 27.7 1.0
CB A:ALA315 3.8 33.5 1.0
CB A:THR314 3.8 29.7 1.0
CG A:HIS148 3.9 26.6 1.0
CB A:HIS148 4.0 27.9 1.0
CE1 A:HIS148 4.0 26.0 1.0
CA A:THR314 4.0 33.1 1.0
CG2 A:VAL11 4.0 37.5 1.0
C A:THR314 4.1 35.5 1.0
CA A:ALA315 4.2 30.5 1.0
CE2 A:TYR12 4.2 36.0 1.0
CD2 A:TYR12 4.4 34.9 1.0
CB A:TYR211 4.6 27.5 1.0
CG2 A:THR314 4.6 30.7 1.0
OG1 A:THR314 4.8 31.2 1.0
OD1 A:ASP145 4.8 34.5 1.0
N A:ARG316 5.0 29.4 1.0

Chlorine binding site 2 out of 3 in 4ub7

Go back to Chlorine Binding Sites List in 4ub7
Chlorine binding site 2 out of 3 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 Chlorine with other atoms in the Cl 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:Cl403

b:35.6
occ:1.00
 O A:HOH516 3.0 58.3 1.0
N A:ASN189 3.3 42.5 1.0
NH1 A:ARG155 3.3 33.5 1.0
O A:HOH576 3.5 40.7 1.0
CB A:ASN189 3.8 54.0 1.0
NH2 A:ARG155 3.8 31.7 1.0
CD1 A:TYR188 3.8 33.7 1.0
CA A:TYR188 3.9 41.1 1.0
CB A:TYR188 4.0 33.4 1.0
CZ A:ARG155 4.0 32.8 1.0
C A:TYR188 4.1 47.3 1.0
CA A:ASN189 4.1 45.3 1.0
O A:HOH630 4.2 36.5 1.0
CG A:GLU180 4.3 34.9 1.0
CG A:TYR188 4.4 36.3 1.0
OE1 A:GLU180 4.6 36.9 1.0
O A:ASN189 4.8 32.5 1.0
CE1 A:TYR188 4.8 34.1 1.0
CD A:GLU180 4.9 35.2 1.0

Chlorine binding site 3 out of 3 in 4ub7

Go back to Chlorine Binding Sites List in 4ub7
Chlorine binding site 3 out of 3 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl404

b:52.1
occ:1.00
 N A:HIS234 3.3 37.4 1.0
NZ A:LYS229 3.4 57.8 1.0
O A:PHE232 3.5 43.3 1.0
NH1 A:ARG244 3.5 59.0 1.0
CD A:ARG244 3.7 48.8 1.0
O A:HOH504 3.8 44.6 1.0
O A:HOH648 3.9 48.9 1.0
CB A:HIS234 3.9 41.5 1.0
CA A:HIS234 4.1 41.9 1.0
CB A:ARG244 4.1 52.4 1.0
CG A:ARG244 4.2 47.2 1.0
CA A:PHE233 4.2 40.8 1.0
C A:PHE233 4.2 41.0 1.0
CE A:LYS229 4.3 54.2 1.0
CZ A:ARG244 4.4 61.6 1.0
C A:PHE232 4.5 43.0 1.0
NE A:ARG244 4.5 52.1 1.0
C A:HIS234 4.6 39.7 1.0
O A:HIS234 4.7 41.1 1.0
N A:PHE233 4.8 35.0 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: Sat Dec 12 11:14:43 2020

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