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Chlorine in PDB 5m4f: Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under Low-Salt Conditions

Enzymatic activity of Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under Low-Salt Conditions

All present enzymatic activity of Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under Low-Salt Conditions:
2.7.11.1;

Protein crystallography data

The structure of Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under Low-Salt Conditions, PDB code: 5m4f 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) 41.46 / 1.52
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 48.033, 79.569, 82.142, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 18.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under Low-Salt Conditions (pdb code 5m4f). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under Low-Salt Conditions, PDB code: 5m4f:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5m4f

Go back to Chlorine Binding Sites List in 5m4f
Chlorine binding site 1 out of 4 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under Low-Salt Conditions


Mono view


Stereo pair view

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

b:27.3
occ:1.00
 CL5 A:7FC401 0.0 27.3 1.0
C15 A:7FC401 1.7 18.8 1.0
C12 A:7FC401 2.7 15.3 1.0
C11 A:7FC401 2.7 20.1 1.0
O A:HOH527 3.4 32.9 1.0
O A:HOH605 3.5 34.8 1.0
O A:HOH551 3.7 43.2 1.0
N A:ASN118 3.7 12.4 1.0
O A:VAL116 3.9 14.8 1.0
CB A:ASN118 3.9 12.5 1.0
O A:HOH779 3.9 24.3 1.0
C17 A:7FC401 3.9 19.8 1.0
C22 A:7FC401 4.0 13.3 1.0
O A:ASN118 4.1 17.5 1.0
CA A:ASN118 4.3 14.0 1.0
NE2 A:HIS115 4.3 24.3 1.0
C23 A:7FC401 4.5 14.3 1.0
C A:ASN118 4.6 15.1 1.0
C A:ASN117 4.7 15.1 1.0
O A:HOH863 4.7 41.1 1.0
CE1 A:HIS115 4.8 22.8 1.0
CA A:ASN117 4.8 15.2 1.0
OD1 A:ASN117 5.0 31.0 1.0

Chlorine binding site 2 out of 4 in 5m4f

Go back to Chlorine Binding Sites List in 5m4f
Chlorine binding site 2 out of 4 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under Low-Salt Conditions


Mono view


Stereo pair view

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

b:38.0
occ:1.00
 CL6 A:7FC401 0.0 38.0 1.0
C17 A:7FC401 1.7 19.8 1.0
C23 A:7FC401 2.6 14.3 1.0
C11 A:7FC401 2.7 20.1 1.0
O A:HOH675 2.7 40.4 1.0
O13 A:7FC401 2.8 13.6 1.0
O A:HOH790 3.0 42.0 1.0
CD A:ARG47 3.6 26.5 1.0
C22 A:7FC401 3.9 13.3 1.0
C15 A:7FC401 3.9 18.8 1.0
C20 A:7FC401 4.1 11.5 1.0
SD A:MET163 4.1 17.1 1.0
CD1 A:LEU45 4.2 23.0 1.0
NH1 A:ARG47 4.2 25.5 1.0
O A:HOH863 4.2 41.1 1.0
CG A:ARG47 4.3 24.7 1.0
C09 A:7FC401 4.4 12.8 1.0
C12 A:7FC401 4.4 15.3 1.0
CE A:MET163 4.5 16.0 1.0
CB A:LEU45 4.5 20.6 1.0
NE A:ARG47 4.5 24.7 1.0
CZ A:ARG47 4.7 26.3 1.0
C18 A:7FC401 4.8 11.3 1.0
O A:GLY46 4.8 36.4 1.0
CG A:LEU45 4.9 23.6 1.0
O A:HOH779 5.0 24.3 1.0

Chlorine binding site 3 out of 4 in 5m4f

Go back to Chlorine Binding Sites List in 5m4f
Chlorine binding site 3 out of 4 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under Low-Salt Conditions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under Low-Salt Conditions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:25.6
occ:1.00
 O A:HOH749 2.4 45.7 1.0
N A:ASN189 3.1 10.3 1.0
NH1 A:ARG155 3.1 10.1 1.0
O A:HOH802 3.2 21.8 1.0
CB A:ASN189 3.4 13.1 1.0
CD1 A:TYR188 3.7 11.2 1.0
NH2 A:ARG155 3.8 9.8 1.0
O A:HOH762 3.8 32.0 1.0
CA A:ASN189 3.9 11.8 1.0
CZ A:ARG155 3.9 8.7 1.0
CA A:TYR188 4.0 8.6 1.0
CB A:TYR188 4.0 8.8 1.0
C A:TYR188 4.1 12.0 1.0
CG A:TYR188 4.3 8.8 1.0
O A:ASN189 4.5 11.4 1.0
OE2 A:GLU180 4.6 25.3 1.0
CG A:GLU180 4.7 19.3 1.0
CE1 A:TYR188 4.7 10.4 1.0
C A:ASN189 4.7 11.7 1.0
CG A:ASN189 4.8 18.7 1.0
OH A:TYR209 4.8 9.6 1.0
ND2 A:ASN189 4.9 27.8 1.0

Chlorine binding site 4 out of 4 in 5m4f

Go back to Chlorine Binding Sites List in 5m4f
Chlorine binding site 4 out of 4 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under Low-Salt Conditions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under Low-Salt Conditions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:14.3
occ:1.00
 O A:HOH610 2.9 15.4 1.0
ND1 A:HIS148 3.0 8.6 1.0
O A:HOH832 3.1 12.6 1.0
N A:ALA315 3.2 8.4 1.0
CB A:THR314 3.7 11.0 1.0
CB A:ALA315 3.8 9.7 1.0
CG A:HIS148 3.9 8.7 1.0
CE1 A:HIS148 3.9 8.4 1.0
CA A:THR314 3.9 10.0 1.0
CB A:HIS148 4.0 8.9 1.0
CG2 A:VAL11 4.0 13.4 1.0
C A:THR314 4.1 9.9 1.0
CA A:ALA315 4.1 8.4 1.0
CE2 A:TYR12 4.4 12.7 1.0
CG2 A:THR314 4.5 11.5 1.0
CD2 A:TYR12 4.6 10.7 1.0
O A:HOH821 4.7 31.4 1.0
CB A:TYR211 4.7 6.6 1.0
OD2 A:ASP145 4.7 12.3 1.0
OG1 A:THR314 4.8 11.6 1.0
N A:ARG316 4.8 10.1 1.0
SD A:MET215 4.9 10.8 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 12:26:29 2024

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