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Chlorine in PDB 5otr: The Crystal Structure of CK2ALPHA in Complex with Compound 14

Enzymatic activity of The Crystal Structure of CK2ALPHA in Complex with Compound 14

All present enzymatic activity of The Crystal Structure of CK2ALPHA in Complex with Compound 14:
2.7.11.1;

Protein crystallography data

The structure of The Crystal Structure of CK2ALPHA in Complex with Compound 14, PDB code: 5otr was solved by P.Brear, C.De Fusco, J.Iegre, M.Yoshida, S.Mitchell, M.Rossmann, L.Carro, H.Sore, M.Hyvonen, D.Spring, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.20 / 1.52
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.890, 46.191, 62.924, 90.00, 112.16, 90.00
R / Rfree (%) 17.9 / 20.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Crystal Structure of CK2ALPHA in Complex with Compound 14 (pdb code 5otr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the The Crystal Structure of CK2ALPHA in Complex with Compound 14, PDB code: 5otr:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 5otr

Go back to Chlorine Binding Sites List in 5otr
Chlorine binding site 1 out of 6 in the The Crystal Structure of CK2ALPHA in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of CK2ALPHA in Complex with Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:21.3
occ:1.00
 CL1 A:AU8403 0.0 21.3 1.0
C5 A:AU8403 1.7 13.3 1.0
C6 A:AU8403 2.7 15.2 1.0
C4 A:AU8403 2.7 15.6 1.0
C7 A:AU8403 3.0 16.6 1.0
CB A:VAL162 3.5 13.2 1.0
CG1 A:VAL162 3.5 12.4 1.0
C8 A:AU8403 3.5 15.9 1.0
CE A:MET221 3.5 19.1 1.0
CD1 A:ILE140 3.5 10.6 1.0
C12 A:AU8403 3.7 17.6 1.0
CG2 A:VAL162 3.8 12.9 1.0
C3 A:AU8403 4.0 20.9 1.0
C1 A:AU8403 4.0 14.5 1.0
CD1 A:ILE164 4.2 13.6 1.0
C9 A:AU8403 4.4 15.7 1.0
CA A:PRO159 4.4 13.2 1.0
C2 A:AU8403 4.5 18.4 1.0
C11 A:AU8403 4.6 18.2 1.0
CG1 A:ILE140 4.6 9.8 1.0
CB A:PRO159 4.7 15.2 1.0
O A:VAL162 4.8 13.3 1.0
O A:PRO159 4.8 11.8 1.0
CG1 A:ILE164 4.8 12.6 1.0
CA A:VAL162 4.9 10.0 1.0
C10 A:AU8403 4.9 18.5 1.0
CD1 A:LEU171 4.9 9.5 1.0
SD A:MET221 5.0 24.2 1.0

Chlorine binding site 2 out of 6 in 5otr

Go back to Chlorine Binding Sites List in 5otr
Chlorine binding site 2 out of 6 in the The Crystal Structure of CK2ALPHA in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of CK2ALPHA in Complex with Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:34.0
occ:1.00
 CL A:AU8403 0.0 34.0 1.0
C3 A:AU8403 1.7 20.9 1.0
C2 A:AU8403 2.7 18.4 1.0
C4 A:AU8403 2.7 15.6 1.0
C7 A:AU8403 3.1 16.6 1.0
O A:HOH805 3.3 39.1 1.0
CE A:MET225 3.6 9.4 0.5
C12 A:AU8403 3.6 17.6 1.0
N A:TYR125 3.6 14.4 1.0
SD A:MET225 3.7 11.9 0.5
CE A:MET225 3.7 17.4 0.5
CA A:TYR125 3.7 14.5 1.0
C8 A:AU8403 3.8 15.9 1.0
C A:LEU124 3.8 14.6 1.0
CD1 A:LEU128 3.9 20.3 1.0
CB A:LEU124 3.9 15.8 1.0
C5 A:AU8403 4.0 13.3 1.0
C1 A:AU8403 4.0 14.5 1.0
O A:LEU124 4.1 15.2 1.0
SD A:MET225 4.2 20.1 0.5
CB A:TYR125 4.3 16.0 1.0
C6 A:AU8403 4.5 15.2 1.0
O A:HOH781 4.5 43.3 1.0
CA A:LEU124 4.5 15.7 1.0
C11 A:AU8403 4.6 18.2 1.0
CD2 A:TYR125 4.7 18.3 1.0
O A:PHE121 4.7 25.0 1.0
C9 A:AU8403 4.8 15.7 1.0
CG A:LEU128 4.8 19.3 1.0
CG A:MET225 4.9 10.3 0.5

Chlorine binding site 3 out of 6 in 5otr

Go back to Chlorine Binding Sites List in 5otr
Chlorine binding site 3 out of 6 in the The Crystal Structure of CK2ALPHA in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure of CK2ALPHA in Complex with Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:28.7
occ:1.00
 CL1 A:AU8404 0.0 28.7 1.0
C5 A:AU8404 1.7 23.4 1.0
C6 A:AU8404 2.7 20.3 1.0
C4 A:AU8404 2.7 28.7 1.0
C7 A:AU8404 3.1 36.1 1.0
C12 A:AU8404 3.6 39.4 1.0
C8 A:AU8404 3.8 37.0 1.0
C1 A:AU8404 4.0 20.4 1.0
C3 A:AU8404 4.0 30.2 1.0
OD1 A:ASN270 4.2 27.8 1.0
O A:HOH739 4.4 31.1 1.0
CG A:ASN270 4.4 28.3 1.0
CB A:ASN270 4.5 15.4 1.0
C2 A:AU8404 4.5 23.8 1.0
C11 A:AU8404 4.6 40.8 1.0
C9 A:AU8404 4.7 39.0 1.0

Chlorine binding site 4 out of 6 in 5otr

Go back to Chlorine Binding Sites List in 5otr
Chlorine binding site 4 out of 6 in the The Crystal Structure of CK2ALPHA in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Crystal Structure of CK2ALPHA in Complex with Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:40.2
occ:1.00
 CL A:AU8404 0.0 40.2 1.0
C3 A:AU8404 1.7 30.2 1.0
C2 A:AU8404 2.7 23.8 1.0
C4 A:AU8404 2.7 28.7 1.0
C7 A:AU8404 3.1 36.1 1.0
C8 A:AU8404 3.5 37.0 1.0
C12 A:AU8404 3.8 39.4 1.0
C1 A:AU8404 4.0 20.4 1.0
C5 A:AU8404 4.0 23.4 1.0
O A:ASN270 4.2 19.3 1.0
C9 A:AU8404 4.5 39.0 1.0
C6 A:AU8404 4.5 20.3 1.0
C11 A:AU8404 4.7 40.8 1.0
O A:HOH632 4.9 24.2 1.0
C10 A:AU8404 5.0 40.4 1.0

Chlorine binding site 5 out of 6 in 5otr

Go back to Chlorine Binding Sites List in 5otr
Chlorine binding site 5 out of 6 in the The Crystal Structure of CK2ALPHA in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of The Crystal Structure of CK2ALPHA in Complex with Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:30.4
occ:1.00
 CL1 A:AU8405 0.0 30.4 1.0
C5 A:AU8405 1.7 28.1 1.0
C6 A:AU8405 2.7 24.1 1.0
C4 A:AU8405 2.7 29.1 1.0
C7 A:AU8405 3.1 32.5 1.0
C8 A:AU8405 3.3 33.2 1.0
CG1 A:VAL293 3.4 15.8 1.0
CG1 A:VAL285 3.7 11.3 1.0
CB A:VAL293 3.8 13.9 1.0
CG2 A:VAL285 3.8 11.2 1.0
C12 A:AU8405 3.9 34.3 1.0
C1 A:AU8405 4.0 28.0 1.0
C3 A:AU8405 4.0 31.5 1.0
C A:VAL293 4.3 13.3 1.0
C9 A:AU8405 4.3 33.6 1.0
CB A:VAL285 4.4 11.8 1.0
N A:SER294 4.4 9.1 1.0
C2 A:AU8405 4.5 30.0 1.0
O A:VAL293 4.5 15.4 1.0
CA A:VAL293 4.6 9.8 1.0
CA A:SER294 4.7 9.2 1.0
CD1 A:LEU298 4.8 13.0 1.0
C11 A:AU8405 4.8 33.7 1.0
O A:GLN290 4.9 16.2 1.0
C A:SER294 4.9 12.9 1.0
CG2 A:VAL293 5.0 13.2 1.0
C10 A:AU8405 5.0 33.7 1.0

Chlorine binding site 6 out of 6 in 5otr

Go back to Chlorine Binding Sites List in 5otr
Chlorine binding site 6 out of 6 in the The Crystal Structure of CK2ALPHA in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of The Crystal Structure of CK2ALPHA in Complex with Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:35.1
occ:1.00
 CL A:AU8405 0.0 35.1 1.0
C3 A:AU8405 1.7 31.5 1.0
C2 A:AU8405 2.7 30.0 1.0
C4 A:AU8405 2.7 29.1 1.0
C7 A:AU8405 3.1 32.5 1.0
C12 A:AU8405 3.4 34.3 1.0
O A:HOH807 3.4 30.3 1.0
CG A:PRO295 3.8 18.3 1.0
CD A:PRO295 3.9 13.7 1.0
C8 A:AU8405 3.9 33.2 1.0
C1 A:AU8405 4.0 28.0 1.0
C5 A:AU8405 4.0 28.1 1.0
C11 A:AU8405 4.4 33.7 1.0
C6 A:AU8405 4.5 24.1 1.0
C9 A:AU8405 4.8 33.6 1.0

Reference:

J.Iegre, P.Brear, C.De Fusco, M.Yoshida, S.L.Mitchell, M.Rossmann, L.Carro, H.F.Sore, M.Hyvonen, D.R.Spring. Second-Generation CK2 Alpha Inhibitors Targeting the Alpha D Pocket. Chem Sci V. 9 3041 2018.
ISSN: ISSN 2041-6520
PubMed: 29732088
DOI: 10.1039/C7SC05122K
Page generated: Fri Jul 26 14:50:52 2024

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