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Chlorine in PDB 5ctp: Crystal Structure of CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound

Enzymatic activity of Crystal Structure of CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound

All present enzymatic activity of Crystal Structure of CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound, PDB code: 5ctp was solved by P.Brear, C.De Fusco, K.H.Georgiou, D.Spring, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 83.47 / 2.03
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 65.067, 68.858, 333.876, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 19.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound (pdb code 5ctp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound, PDB code: 5ctp:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5ctp

Go back to Chlorine Binding Sites List in 5ctp
Chlorine binding site 1 out of 3 in the Crystal Structure of CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound


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 CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:0.1
occ:1.00
CL A:54R402 0.0 0.1 1.0
C10 A:54R402 1.7 0.2 1.0
C11 A:54R402 2.7 0.6 1.0
C9 A:54R402 2.7 0.8 1.0
C12 A:54R402 3.1 0.8 1.0
C17 A:54R402 3.5 0.9 1.0
SD A:MET225 3.6 74.0 1.0
CE A:MET225 3.8 73.0 1.0
C13 A:54R402 3.9 0.8 1.0
C6 A:54R402 4.0 0.8 1.0
C8 A:54R402 4.0 0.1 1.0
CD2 A:LEU128 4.1 0.3 1.0
CD1 A:PHE121 4.1 99.7 1.0
CE1 A:PHE121 4.2 0.2 1.0
CB A:LEU124 4.4 0.5 1.0
C16 A:54R402 4.5 0.1 1.0
C7 A:54R402 4.5 0.9 1.0
CD1 A:LEU124 4.5 0.7 1.0
O A:PHE121 4.8 0.2 1.0
CG A:MET225 4.8 67.9 1.0
C14 A:54R402 4.8 0.1 1.0
CD1 A:TYR125 4.9 0.8 1.0

Chlorine binding site 2 out of 3 in 5ctp

Go back to Chlorine Binding Sites List in 5ctp
Chlorine binding site 2 out of 3 in the Crystal Structure of CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound


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 CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:97.2
occ:0.75
CL B:54R404 0.0 97.2 0.8
C8 B:54R404 1.7 27.8 0.2
C10 B:54R404 1.7 93.8 0.8
C9 B:54R404 2.5 31.3 0.2
C11 B:54R404 2.7 91.5 0.8
C7 B:54R404 2.7 24.0 0.2
CE B:MET221 2.7 31.9 1.0
C9 B:54R404 2.7 94.0 0.8
C12 B:54R404 2.8 32.8 0.2
C12 B:54R404 3.1 95.5 0.8
C17 B:54R404 3.1 36.2 0.2
CB B:VAL162 3.1 29.1 1.0
CG1 B:VAL162 3.2 30.3 1.0
C17 B:54R404 3.3 98.4 0.8
CG2 B:VAL162 3.4 28.6 1.0
CD1 B:ILE140 3.6 23.6 1.0
C13 B:54R404 3.7 32.2 0.2
C10 B:54R404 3.8 33.5 0.2
C6 B:54R404 3.9 25.2 0.2
C6 B:54R404 4.0 90.6 0.8
C8 B:54R404 4.0 93.6 0.8
C13 B:54R404 4.0 94.7 0.8
CA B:PRO159 4.1 25.1 1.0
C16 B:54R404 4.1 38.3 0.2
SD B:MET221 4.2 36.6 1.0
C11 B:54R404 4.4 29.4 0.2
C16 B:54R404 4.4 0.0 0.8
C7 B:54R404 4.5 92.3 0.8
O B:PRO159 4.5 27.5 1.0
CA B:VAL162 4.5 25.3 1.0
C14 B:54R404 4.6 34.6 0.2
CD1 B:ILE164 4.6 41.5 1.0
O B:VAL162 4.7 33.4 1.0
CB B:PRO159 4.7 26.6 1.0
C15 B:54R404 4.8 38.7 0.2
CG1 B:ILE140 4.9 24.1 1.0
C B:PRO159 4.9 26.9 1.0
N B:PRO159 4.9 24.2 1.0
C14 B:54R404 4.9 96.5 0.8
C B:VAL162 5.0 34.7 1.0
O B:LYS158 5.0 24.3 1.0

Chlorine binding site 3 out of 3 in 5ctp

Go back to Chlorine Binding Sites List in 5ctp
Chlorine binding site 3 out of 3 in the Crystal Structure of CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of CK2ALPHA with N-(3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Acetamide Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:40.6
occ:0.25
CL B:54R404 0.0 40.6 0.2
C8 B:54R404 1.6 93.6 0.8
C10 B:54R404 1.7 33.5 0.2
C7 B:54R404 2.5 92.3 0.8
C9 B:54R404 2.5 94.0 0.8
C11 B:54R404 2.7 29.4 0.2
C9 B:54R404 2.7 31.3 0.2
C12 B:54R404 2.9 95.5 0.8
C13 B:54R404 3.0 94.7 0.8
C12 B:54R404 3.1 32.8 0.2
C13 B:54R404 3.1 32.2 0.2
CD1 B:LEU128 3.4 65.1 1.0
C10 B:54R404 3.8 93.8 0.8
C6 B:54R404 3.8 90.6 0.8
CE B:MET225 3.9 47.2 1.0
C6 B:54R404 4.0 25.2 0.2
SD B:MET225 4.0 50.6 1.0
C8 B:54R404 4.0 27.8 0.2
C17 B:54R404 4.1 98.4 0.8
CD1 B:PHE121 4.1 83.5 1.0
C14 B:54R404 4.1 96.5 0.8
CE1 B:PHE121 4.1 84.4 1.0
C17 B:54R404 4.2 36.2 0.2
C14 B:54R404 4.2 34.6 0.2
CD1 B:ILE164 4.2 41.5 1.0
C11 B:54R404 4.2 91.5 0.8
CG B:LEU128 4.5 65.2 1.0
C7 B:54R404 4.5 24.0 0.2
CG B:PHE121 4.6 80.9 1.0
CZ B:PHE121 4.6 82.9 1.0
C16 B:54R404 4.9 0.0 0.8
CG B:MET225 5.0 41.5 1.0
C15 B:54R404 5.0 99.2 0.8
C5 B:54R404 5.0 89.1 0.8

Reference:

C.De Fusco, P.Brear, J.Iegre, K.H.Georgiou, H.F.Sore, M.Hyvonen, D.R.Spring. A Fragment-Based Approach Leading to the Discovery of A Novel Binding Site and the Selective CK2 Inhibitor CAM4066. Bioorg. Med. Chem. V. 25 3471 2017.
ISSN: ESSN 1464-3391
PubMed: 28495381
DOI: 10.1016/J.BMC.2017.04.037
Page generated: Sat Dec 12 11:35:58 2020

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