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Chlorine in PDB 5m4u: Orthorhombic Complex Structure of Human Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA') with the Inhibitor 4'-Carboxy-6,8-Chloro- Flavonol (FLC21)

Enzymatic activity of Orthorhombic Complex Structure of Human Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA') with the Inhibitor 4'-Carboxy-6,8-Chloro- Flavonol (FLC21)

All present enzymatic activity of Orthorhombic Complex Structure of Human Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA') with the Inhibitor 4'-Carboxy-6,8-Chloro- Flavonol (FLC21):
2.7.11.1;

Protein crystallography data

The structure of Orthorhombic Complex Structure of Human Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA') with the Inhibitor 4'-Carboxy-6,8-Chloro- Flavonol (FLC21), PDB code: 5m4u was solved by K.Niefind, N.Bischoff, S.M.Yarmoluk, V.G.Bdzhola, A.G.Golub, A.O.Balanda, A.O.Prykhod'ko, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.50 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 46.850, 83.780, 142.344, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 21.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Orthorhombic Complex Structure of Human Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA') with the Inhibitor 4'-Carboxy-6,8-Chloro- Flavonol (FLC21) (pdb code 5m4u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Orthorhombic Complex Structure of Human Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA') with the Inhibitor 4'-Carboxy-6,8-Chloro- Flavonol (FLC21), PDB code: 5m4u:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5m4u

Go back to Chlorine Binding Sites List in 5m4u
Chlorine binding site 1 out of 3 in the Orthorhombic Complex Structure of Human Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA') with the Inhibitor 4'-Carboxy-6,8-Chloro- Flavonol (FLC21)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Orthorhombic Complex Structure of Human Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA') with the Inhibitor 4'-Carboxy-6,8-Chloro- Flavonol (FLC21) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:33.2
occ:1.00
 CL5 A:7FC401 0.0 33.2 1.0
C15 A:7FC401 1.7 26.3 1.0
C11 A:7FC401 2.7 19.0 1.0
C12 A:7FC401 2.7 20.3 1.0
N A:ASN119 3.8 23.2 1.0
OH A:TYR116 3.8 29.6 1.0
O A:ASN119 3.9 26.9 1.0
C17 A:7FC401 4.0 22.4 1.0
C22 A:7FC401 4.0 19.4 1.0
O A:ILE117 4.0 21.7 1.0
CE1 A:TYR116 4.1 23.3 1.0
O A:HOH711 4.2 39.5 1.0
CB A:ASN119 4.2 20.1 1.0
CZ A:TYR116 4.3 27.4 1.0
O A:HOH556 4.3 38.6 1.0
CD2 A:LEU46 4.4 31.2 1.0
CA A:ASN119 4.4 24.0 1.0
O A:HOH727 4.4 39.3 1.0
C23 A:7FC401 4.5 18.2 1.0
C A:ASN119 4.6 26.9 1.0
C A:ASN118 4.6 25.6 1.0
CD1 A:LEU46 4.6 32.3 1.0
CA A:ASN118 4.7 22.7 1.0
OD1 A:ASN118 4.8 32.8 1.0

Chlorine binding site 2 out of 3 in 5m4u

Go back to Chlorine Binding Sites List in 5m4u
Chlorine binding site 2 out of 3 in the Orthorhombic Complex Structure of Human Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA') with the Inhibitor 4'-Carboxy-6,8-Chloro- Flavonol (FLC21)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Orthorhombic Complex Structure of Human Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA') with the Inhibitor 4'-Carboxy-6,8-Chloro- Flavonol (FLC21) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:31.9
occ:1.00
 CL6 A:7FC401 0.0 31.9 1.0
C17 A:7FC401 1.7 22.4 1.0
C23 A:7FC401 2.7 18.2 1.0
C11 A:7FC401 2.7 19.0 1.0
O13 A:7FC401 2.9 21.1 1.0
CD A:ARG48 3.5 41.4 1.0
CG A:ARG48 3.7 50.0 1.0
O A:GLY47 3.8 92.0 1.0
C22 A:7FC401 4.0 19.4 1.0
C15 A:7FC401 4.0 26.3 1.0
SD A:MET164 4.1 28.8 1.0
CB A:LEU46 4.1 32.1 1.0
C20 A:7FC401 4.2 25.6 1.0
C09 A:7FC401 4.4 17.4 1.0
O A:HOH727 4.5 39.3 1.0
CE A:MET164 4.5 17.8 1.0
C12 A:7FC401 4.5 20.3 1.0
C A:GLY47 4.7 90.3 1.0
CD1 A:LEU46 4.7 32.3 1.0
NE A:ARG48 4.8 42.3 1.0
C A:LEU46 4.8 53.1 1.0
N A:GLY47 4.8 72.9 1.0
C18 A:7FC401 4.9 18.9 1.0

Chlorine binding site 3 out of 3 in 5m4u

Go back to Chlorine Binding Sites List in 5m4u
Chlorine binding site 3 out of 3 in the Orthorhombic Complex Structure of Human Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA') with the Inhibitor 4'-Carboxy-6,8-Chloro- Flavonol (FLC21)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Orthorhombic Complex Structure of Human Protein Kinase CK2 Catalytic Subunit (Isoform CK2ALPHA') with the Inhibitor 4'-Carboxy-6,8-Chloro- Flavonol (FLC21) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl410

b:66.8
occ:1.00
 NH1 A:ARG90 3.4 31.6 1.0
OE1 A:GLU87 3.7 32.6 1.0
NH2 A:ARG90 4.1 31.5 1.0
CZ A:ARG90 4.2 33.8 1.0
O A:ILE99 4.3 34.1 1.0
O A:HOH589 4.4 26.5 1.0
CA A:ASP100 4.6 25.2 1.0
CD A:GLU87 4.6 38.8 1.0
OG1 A:THR101 4.7 21.6 1.0
CG2 A:THR101 4.8 16.8 1.0
CD2 A:LEU98 4.8 15.4 1.0
N A:THR101 4.8 30.8 1.0
C A:ILE99 4.9 24.7 1.0
O A:HOH503 4.9 24.1 1.0
OD1 A:ASP100 4.9 32.3 1.0
N A:ASP100 4.9 27.4 1.0
C A:ASP100 4.9 23.9 1.0
CG A:GLU87 5.0 22.1 1.0

Reference:

K.Niefind, N.Bischoff, A.G.Golub, V.G.Bdzhola, A.O.Balanda, A.O.Prykhod'ko, S.M.Yarmoluk. Structural Hypervariability of the Two Human Protein Kinase CK2 Catalytic Subunit Paralogs Revealed By Complex Structures with A Flavonol- and A Thieno[2,3-D]Pyrimidine-Based Inhibitor. Pharmaceuticals V. 10 2017.
ISSN: ESSN 1424-8247
PubMed: 28085026
DOI: 10.3390/PH10010009
Page generated: Fri Jul 26 12:27:20 2024

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