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Chlorine in PDB 5m4i: Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under High-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 High-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 High-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 High-Salt Conditions, PDB code: 5m4i 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) 49.09 / 2.22
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 72.591, 72.591, 133.252, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 22.8

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 High-Salt Conditions (pdb code 5m4i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 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 High-Salt Conditions, PDB code: 5m4i:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 5m4i

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Chlorine binding site 1 out of 7 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under High-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 High-Salt Conditions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:94.4
occ:1.00
 CL5 A:7FC401 0.0 94.4 1.0
C15 A:7FC401 1.7 69.8 1.0
C12 A:7FC401 2.7 53.6 1.0
C11 A:7FC401 2.7 56.1 1.0
O A:HOH600 3.4 48.0 1.0
O A:HOH594 3.5 47.3 1.0
C17 A:7FC401 4.0 41.7 1.0
C22 A:7FC401 4.0 44.4 1.0
CB A:ASN118 4.3 68.1 1.0
N A:ASN118 4.3 63.5 1.0
O A:VAL116 4.4 60.6 1.0
O A:HOH507 4.4 50.8 1.0
C23 A:7FC401 4.5 37.3 1.0
CD2 A:LEU45 4.5 39.8 1.0
CD1 A:LEU45 4.7 37.0 1.0
O A:ASN118 4.7 69.5 1.0
CA A:ASN118 4.8 63.7 1.0
CB A:LEU45 4.9 37.7 1.0
CG A:LEU45 4.9 47.0 1.0
C A:ASN117 5.0 66.8 1.0
CA A:ASN117 5.0 66.8 1.0

Chlorine binding site 2 out of 7 in 5m4i

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Chlorine binding site 2 out of 7 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under High-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 High-Salt Conditions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:35.7
occ:1.00
 CL6 A:7FC401 0.0 35.7 1.0
C17 A:7FC401 1.7 41.7 1.0
C11 A:7FC401 2.7 56.1 1.0
C23 A:7FC401 2.7 37.3 1.0
O13 A:7FC401 3.0 36.3 1.0
CD1 A:TYR50 3.6 52.3 1.0
CG A:TYR50 3.6 46.0 1.0
CE1 A:TYR50 3.9 53.7 1.0
CD2 A:TYR50 3.9 42.5 1.0
C22 A:7FC401 4.0 44.4 1.0
C15 A:7FC401 4.0 69.8 1.0
CG1 A:VAL53 4.0 34.1 1.0
CZ A:TYR50 4.1 51.4 1.0
CE2 A:TYR50 4.2 41.9 1.0
CB A:TYR50 4.2 41.7 1.0
N A:GLY46 4.2 54.2 1.0
CA A:GLY46 4.2 67.3 1.0
C20 A:7FC401 4.3 32.7 1.0
C A:LEU45 4.3 49.4 1.0
O A:LEU45 4.4 50.2 1.0
CB A:LEU45 4.4 37.7 1.0
C09 A:7FC401 4.5 36.5 1.0
C12 A:7FC401 4.5 53.6 1.0
SD A:MET163 4.5 64.3 1.0
CB A:VAL53 4.5 37.5 1.0
O A:HOH507 4.6 50.8 1.0
CG2 A:VAL53 4.8 36.6 1.0
ND2 A:ASN118 4.8 69.7 1.0
C18 A:7FC401 4.9 38.1 1.0
OH A:TYR50 5.0 58.4 1.0

Chlorine binding site 3 out of 7 in 5m4i

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Chlorine binding site 3 out of 7 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under High-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 High-Salt Conditions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:43.2
occ:1.00
 N A:HIS160 3.2 31.8 1.0
CD A:PRO159 3.4 36.1 1.0
CB A:HIS160 3.5 37.6 1.0
CD A:LYS158 3.6 34.8 1.0
O A:HOH561 3.6 52.1 1.0
N A:PRO159 3.7 37.6 1.0
CG A:LYS158 3.8 26.6 1.0
CB A:LYS158 3.8 27.4 1.0
CA A:HIS160 3.9 32.2 1.0
CB A:PRO159 4.0 44.7 1.0
CG A:PRO159 4.1 42.6 1.0
C A:PRO159 4.1 30.1 1.0
CA A:PRO159 4.2 37.0 1.0
C A:LYS158 4.3 35.0 1.0
CE2 A:PHE197 4.3 30.6 1.0
CE A:LYS158 4.4 44.6 1.0
CZ A:PHE197 4.5 33.0 1.0
CA A:LYS158 4.7 28.6 1.0
CG A:HIS160 4.8 42.0 1.0
NZ A:LYS158 4.9 42.9 1.0

Chlorine binding site 4 out of 7 in 5m4i

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Chlorine binding site 4 out of 7 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under High-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 High-Salt Conditions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:36.6
occ:1.00
 NH1 A:ARG155 3.1 29.5 1.0
N A:ASN189 3.2 33.2 1.0
O A:HOH532 3.3 40.8 1.0
CD2 A:TYR188 3.7 30.7 1.0
NH2 A:ARG155 3.7 25.2 1.0
CB A:ASN189 3.7 46.2 1.0
CA A:TYR188 3.8 34.6 1.0
O A:HOH591 3.8 37.5 1.0
CZ A:ARG155 3.8 30.0 1.0
CB A:TYR188 3.9 27.9 1.0
C A:TYR188 4.0 34.4 1.0
CA A:ASN189 4.1 33.7 1.0
CG A:GLU180 4.1 50.8 1.0
CG A:TYR188 4.3 38.3 1.0
CE2 A:TYR188 4.7 27.4 1.0
CD A:GLU180 4.8 44.4 1.0
O A:ASN189 4.8 29.9 1.0
NH1 A:ARG80 4.8 33.2 1.0
OE1 A:GLU180 4.8 51.6 1.0
CB A:GLU180 5.0 35.0 1.0
C A:ASN189 5.0 28.6 1.0

Chlorine binding site 5 out of 7 in 5m4i

Go back to Chlorine Binding Sites List in 5m4i
Chlorine binding site 5 out of 7 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under High-Salt Conditions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under High-Salt Conditions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:37.9
occ:1.00
 ND1 A:HIS148 3.0 26.0 1.0
O A:HOH601 3.2 37.8 1.0
N A:ALA315 3.2 30.8 1.0
O A:HOH508 3.3 32.6 1.0
CB A:THR314 3.8 39.2 1.0
CB A:ALA315 3.8 39.9 1.0
CG2 A:VAL11 3.9 38.1 1.0
CG A:HIS148 3.9 26.9 1.0
CA A:THR314 4.0 32.1 1.0
CE1 A:HIS148 4.0 25.8 1.0
CB A:HIS148 4.0 26.4 1.0
C A:THR314 4.1 31.3 1.0
CA A:ALA315 4.1 30.3 1.0
CE1 A:TYR12 4.3 37.3 1.0
CD1 A:TYR12 4.4 34.5 1.0
CB A:TYR211 4.5 26.3 1.0
CG2 A:THR314 4.6 34.6 1.0
OD2 A:ASP145 4.8 38.5 1.0
OG1 A:THR314 4.8 40.1 1.0
N A:ARG316 4.9 32.0 1.0

Chlorine binding site 6 out of 7 in 5m4i

Go back to Chlorine Binding Sites List in 5m4i
Chlorine binding site 6 out of 7 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under High-Salt Conditions


Mono view


Stereo pair view

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

b:52.3
occ:1.00
 N A:HIS234 3.3 34.9 1.0
O A:PHE232 3.3 42.1 1.0
NZ A:LYS229 3.4 59.8 1.0
CD A:ARG244 3.5 53.5 1.0
NH2 A:ARG244 4.0 69.8 1.0
CB A:ARG244 4.0 53.3 1.0
CA A:PHE233 4.0 36.1 1.0
CB A:HIS234 4.2 45.5 1.0
C A:PHE233 4.2 41.7 1.0
CA A:HIS234 4.2 47.0 1.0
CG A:ARG244 4.3 52.2 1.0
CE A:LYS229 4.3 56.5 1.0
C A:PHE232 4.3 36.8 1.0
O A:HIS234 4.4 54.9 1.0
NE A:ARG244 4.5 66.6 1.0
C A:HIS234 4.5 51.3 1.0
N A:PHE233 4.7 32.8 1.0
CZ A:ARG244 4.7 72.9 1.0

Chlorine binding site 7 out of 7 in 5m4i

Go back to Chlorine Binding Sites List in 5m4i
Chlorine binding site 7 out of 7 in the Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under High-Salt Conditions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Complex Structure of Human Protein Kinase CK2 Catalytic Subunit with the Inhibitor 4'-Carboxy-6,8-Chloro-Flavonol (FLC21) Crystallized Under High-Salt Conditions within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:57.4
occ:1.00
 O A:HOH592 3.1 51.1 1.0
N A:SER51 3.2 53.9 1.0
O A:HOH526 3.3 44.0 1.0
CE1 A:HIS160 3.6 46.6 1.0
NZ A:LYS68 3.6 34.6 1.0
CA A:TYR50 3.7 44.8 1.0
CB A:SER51 3.9 53.6 1.0
C A:TYR50 4.0 50.8 1.0
CD2 A:TYR50 4.1 42.5 1.0
NE2 A:HIS160 4.1 50.7 1.0
CA A:SER51 4.1 54.4 1.0
CB A:TYR50 4.2 41.7 1.0
O A:LYS49 4.3 57.3 1.0
CG A:TYR50 4.5 46.0 1.0
O A:SER51 4.5 46.0 1.0
ND1 A:HIS160 4.8 52.4 1.0
OD1 A:ASP175 4.8 58.9 1.0
N A:TYR50 4.8 48.6 1.0
C A:SER51 4.9 40.6 1.0
CE A:LYS68 5.0 34.8 1.0
CE2 A:TYR50 5.0 41.9 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 12:26:33 2024

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