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Bromine in PDB 4uba: Low-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26)

Enzymatic activity of Low-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26)

All present enzymatic activity of Low-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26):
2.7.11.1;

Protein crystallography data

The structure of Low-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26), PDB code: 4uba 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) 44.55 / 3.00
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 126.000, 126.000, 124.140, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 23.9

Bromine Binding Sites:

The binding sites of Bromine atom in the Low-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26) (pdb code 4uba). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Low-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26), PDB code: 4uba:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 4uba

Go back to Bromine Binding Sites List in 4uba
Bromine binding site 1 out of 4 in the Low-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Low-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:71.8
occ:0.77
 BRF A:3G5401 0.0 71.8 0.8
CAQ A:3G5401 1.9 27.4 0.8
CAW A:3G5401 2.9 41.3 0.8
CAK A:3G5401 2.9 41.8 0.8
OAM A:3G5401 3.0 43.3 0.8
O A:HOH507 3.3 18.3 1.0
CB A:LEU45 4.1 39.9 1.0
CAV A:3G5401 4.2 46.5 0.8
CAO A:3G5401 4.2 55.7 0.8
SD A:MET163 4.3 66.5 1.0
CAT A:3G5401 4.3 29.0 0.8
CAJ A:3G5401 4.4 27.9 0.8
CE A:MET163 4.5 0.1 1.0
O A:LEU45 4.5 62.2 1.0
CG1 A:VAL53 4.6 40.4 1.0
CD1 A:LEU45 4.7 54.8 1.0
CAL A:3G5401 4.7 50.9 0.8
C A:LEU45 4.7 52.0 1.0
ND2 A:ASN118 4.9 64.9 1.0
CAR A:3G5401 4.9 32.7 0.8

Bromine binding site 2 out of 4 in 4uba

Go back to Bromine Binding Sites List in 4uba
Bromine binding site 2 out of 4 in the Low-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Low-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:0.8
occ:0.77
 BRE A:3G5401 0.0 0.8 0.8
CAO A:3G5401 1.9 55.7 0.8
CAL A:3G5401 2.9 50.9 0.8
CAK A:3G5401 2.9 41.8 0.8
N A:ASN118 3.9 82.4 1.0
O A:VAL116 4.0 77.4 1.0
CB A:ASN118 4.1 65.4 1.0
O A:ASN118 4.1 90.2 1.0
CAQ A:3G5401 4.2 27.4 0.8
CAV A:3G5401 4.2 46.5 0.8
CA A:ASN118 4.5 68.4 1.0
NE2 A:HIS115 4.5 85.0 1.0
CD2 A:LEU45 4.6 45.5 1.0
NH1 A:ARG43 4.7 60.9 1.0
CD1 A:LEU45 4.7 54.8 1.0
CAW A:3G5401 4.7 41.3 0.8
CE1 A:HIS115 4.8 90.0 1.0
C A:ASN118 4.8 81.0 1.0
C A:ASN117 4.8 96.7 1.0
CA A:ASN117 4.9 96.7 1.0

Bromine binding site 3 out of 4 in 4uba

Go back to Bromine Binding Sites List in 4uba
Bromine binding site 3 out of 4 in the Low-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Low-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:86.3
occ:0.77
 BRF B:3G5401 0.0 86.3 0.8
CAQ B:3G5401 1.9 19.1 0.8
CAK B:3G5401 2.9 27.6 0.8
CAW B:3G5401 2.9 32.1 0.8
OAM B:3G5401 3.0 43.3 0.8
CAV B:3G5401 4.2 29.6 0.8
CAO B:3G5401 4.2 43.3 0.8
CG1 B:VAL53 4.3 47.9 1.0
CAT B:3G5401 4.3 30.7 0.8
CB B:LEU45 4.4 56.1 1.0
CAJ B:3G5401 4.5 18.7 0.8
O B:LEU45 4.5 56.4 1.0
CB B:VAL53 4.7 47.5 1.0
C B:LEU45 4.7 50.6 1.0
CAL B:3G5401 4.7 44.3 0.8
O B:HOH511 4.8 41.3 1.0
CAR B:3G5401 5.0 26.0 0.8
N B:GLY46 5.0 51.5 1.0
CG2 B:VAL53 5.0 40.0 1.0

Bromine binding site 4 out of 4 in 4uba

Go back to Bromine Binding Sites List in 4uba
Bromine binding site 4 out of 4 in the Low-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Low-Salt Structure of Protein Kinase CK2 Catalytic Subunit with 4'- Carboxy-6,8-Bromo-Flavonol (FLC26) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:0.9
occ:0.77
 BRE B:3G5401 0.0 0.9 0.8
CAO B:3G5401 1.9 43.3 0.8
CAL B:3G5401 2.9 44.3 0.8
CAK B:3G5401 2.9 27.6 0.8
CAQ B:3G5401 4.2 19.1 0.8
CAV B:3G5401 4.2 29.6 0.8
CD2 B:LEU45 4.2 47.0 1.0
CB B:ASN118 4.3 77.7 1.0
CD1 B:LEU45 4.3 56.8 1.0
O B:ASN118 4.4 93.8 1.0
N B:ASN118 4.4 77.7 1.0
O B:VAL116 4.6 91.3 1.0
CAW B:3G5401 4.7 32.1 0.8
CG B:LEU45 4.8 54.8 1.0
CA B:ASN118 4.8 77.8 1.0
NE2 B:HIS115 5.0 89.8 1.0
NH1 B:ARG43 5.0 88.8 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 22:45:19 2024

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