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Chlorine in PDB 5n9l: Crystal Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with the Atp-Competitive Dibenzofuran Inhibitor Tf (4B)

Enzymatic activity of Crystal Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with the Atp-Competitive Dibenzofuran Inhibitor Tf (4B)

All present enzymatic activity of Crystal Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with the Atp-Competitive Dibenzofuran Inhibitor Tf (4B):
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with the Atp-Competitive Dibenzofuran Inhibitor Tf (4B), PDB code: 5n9l was solved by A.Schnitzler, A.Gratz, A.Bollacke, M.Weyrich, U.Kucklaender, B.Wuensch, C.Goetz, K.Niefind, J.Jose, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.14 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 57.437, 45.706, 63.187, 90.00, 110.94, 90.00
R / Rfree (%) 16.4 / 19.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with the Atp-Competitive Dibenzofuran Inhibitor Tf (4B) (pdb code 5n9l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with the Atp-Competitive Dibenzofuran Inhibitor Tf (4B), PDB code: 5n9l:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5n9l

Go back to Chlorine Binding Sites List in 5n9l
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with the Atp-Competitive Dibenzofuran Inhibitor Tf (4B)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with the Atp-Competitive Dibenzofuran Inhibitor Tf (4B) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:42.6
occ:1.00
 CL1 A:8QH401 0.0 42.6 1.0
CAU A:8QH401 1.7 35.9 1.0
CAV A:8QH401 2.7 34.9 1.0
CAS A:8QH401 2.7 35.4 1.0
OAC A:8QH401 2.9 39.6 1.0
CL2 A:8QH401 3.1 49.9 1.0
O A:VAL116 3.7 36.5 1.0
SD A:MET163 3.8 36.8 1.0
CAZ A:8QH401 3.9 23.3 1.0
CAK A:8QH401 4.0 31.7 1.0
CD1 A:LEU45 4.0 35.6 1.0
CB A:ASN118 4.2 42.0 1.0
CAY A:8QH401 4.5 23.5 1.0
CG2 A:VAL66 4.8 31.4 1.0
C A:VAL116 4.9 35.9 1.0
N A:ASN118 4.9 35.5 1.0
CG A:MET163 4.9 31.8 1.0

Chlorine binding site 2 out of 2 in 5n9l

Go back to Chlorine Binding Sites List in 5n9l
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with the Atp-Competitive Dibenzofuran Inhibitor Tf (4B)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Protein Kinase CK2 Catalytic Subunit in Complex with the Atp-Competitive Dibenzofuran Inhibitor Tf (4B) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:49.9
occ:1.00
 CL2 A:8QH401 0.0 49.9 1.0
CAV A:8QH401 1.7 34.9 1.0
CAZ A:8QH401 2.7 23.3 1.0
CAU A:8QH401 2.7 35.9 1.0
OAO A:8QH401 3.1 23.1 1.0
CL1 A:8QH401 3.1 42.6 1.0
CAY A:8QH401 3.9 23.5 1.0
SD A:MET163 3.9 36.8 1.0
CAS A:8QH401 4.0 35.4 1.0
CAX A:8QH401 4.3 23.1 1.0
CD1 A:LEU45 4.4 35.6 1.0
CG1 A:VAL53 4.4 31.6 1.0
CAK A:8QH401 4.5 31.7 1.0
CE A:MET163 4.6 38.5 1.0
CB A:LEU45 4.6 30.8 1.0
CD1 A:ILE174 4.8 21.6 1.0
CAW A:8QH401 4.8 24.5 1.0
CE1 A:HIS160 4.8 37.1 0.5

Reference:

A.Schnitzler, A.Gratz, A.Bollacke, M.Weyrich, U.Kucklander, B.Wunsch, C.Gotz, K.Niefind, J.Jose. A Pi-Halogen Bond of Dibenzofuranones with the Gatekeeper PHE113 in Human Protein Kinase CK2 Leads to Potent Tight Binding Inhibitors. Pharmaceuticals V. 11 2018.
ISSN: ESSN 1424-8247
PubMed: 29462988
DOI: 10.3390/PH11010023
Page generated: Sat Dec 12 12:08:47 2020

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