Atomistry » Chlorine » PDB 5cni-5cu3 » 5cu0
Atomistry »
  Chlorine »
    PDB 5cni-5cu3 »
      5cu0 »

Chlorine in PDB 5cu0: Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and N-(3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Acetamide Bound

Enzymatic activity of Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and N-(3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Acetamide Bound

All present enzymatic activity of Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and 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 2-Hydroxy-5-Methylbenzoic Acid and N-(3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Acetamide Bound, PDB code: 5cu0 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) 167.27 / 2.18
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 64.698, 68.272, 334.537, 90.00, 90.00, 90.00
R / Rfree (%) 20.4 / 23.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and N-(3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Acetamide Bound (pdb code 5cu0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and N-(3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Acetamide Bound, PDB code: 5cu0:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5cu0

Go back to Chlorine Binding Sites List in 5cu0
Chlorine binding site 1 out of 4 in the Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and 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 2-Hydroxy-5-Methylbenzoic Acid and N-(3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Acetamide Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:70.4
occ:1.00
 CL A:54R401 0.0 70.4 1.0
C10 A:54R401 1.7 60.0 1.0
C11 A:54R401 2.7 53.9 1.0
C9 A:54R401 2.7 54.2 1.0
C17 A:54R401 2.9 59.3 1.0
C12 A:54R401 3.1 55.2 1.0
SD A:MET221 3.3 31.8 1.0
CE A:MET221 3.5 28.4 1.0
CA A:PRO159 3.6 24.8 1.0
CB A:VAL162 3.8 32.4 1.0
CB A:PRO159 3.9 26.4 1.0
CG2 A:VAL162 4.0 32.4 1.0
C6 A:54R401 4.0 51.2 1.0
C8 A:54R401 4.0 51.5 1.0
C16 A:54R401 4.1 62.8 1.0
CG1 A:VAL162 4.1 33.0 1.0
CG A:MET221 4.2 27.7 1.0
N A:PRO159 4.2 25.8 1.0
CG A:PRO159 4.3 31.1 1.0
CD1 A:ILE140 4.3 21.1 1.0
C13 A:54R401 4.3 55.9 1.0
C7 A:54R401 4.5 51.4 1.0
O A:PRO159 4.5 33.5 1.0
C A:PRO159 4.6 32.2 1.0
O A:LYS158 4.6 29.2 1.0
C A:LYS158 4.7 28.4 1.0
CB A:MET221 4.7 19.8 1.0
CD A:PRO159 4.8 27.5 1.0

Chlorine binding site 2 out of 4 in 5cu0

Go back to Chlorine Binding Sites List in 5cu0
Chlorine binding site 2 out of 4 in the Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and 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 2-Hydroxy-5-Methylbenzoic Acid and N-(3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Acetamide Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:20.0
occ:0.50
 CL A:54R402 0.0 20.0 0.5
C10 A:54R402 1.7 20.0 0.5
C11 A:54R402 2.7 20.0 0.5
C9 A:54R402 2.7 20.0 0.5
C12 A:54R402 3.1 20.0 0.5
C17 A:54R402 3.3 20.0 0.5
C6 A:54R402 4.0 20.0 0.5
CD2 A:LEU41 4.0 37.6 1.0
C8 A:54R402 4.0 20.0 0.5
CG1 A:VAL67 4.0 32.2 1.0
C13 A:54R402 4.0 20.0 0.5
CB A:TYR39 4.2 32.4 1.0
CG A:LEU41 4.3 36.5 1.0
O A:GLN36 4.3 37.5 1.0
C16 A:54R402 4.4 20.0 0.5
CG2 A:VAL101 4.4 41.5 1.0
C7 A:54R402 4.5 20.0 0.5
CD1 A:LEU41 4.6 35.9 1.0
CG2 A:VAL67 4.6 34.5 1.0
O A:TYR39 4.7 40.0 1.0
CB A:VAL67 4.8 33.7 1.0
C14 A:54R402 4.9 20.0 0.5
CB A:GLN36 5.0 37.3 1.0

Chlorine binding site 3 out of 4 in 5cu0

Go back to Chlorine Binding Sites List in 5cu0
Chlorine binding site 3 out of 4 in the Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and 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 2-Hydroxy-5-Methylbenzoic Acid and N-(3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Acetamide Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:93.7
occ:1.00
 CL B:54R401 0.0 93.7 1.0
C10 B:54R401 1.7 82.1 1.0
C11 B:54R401 2.7 76.1 1.0
C9 B:54R401 2.7 77.9 1.0
C17 B:54R401 2.9 73.5 1.0
C12 B:54R401 3.1 73.8 1.0
CE B:MET221 3.4 45.9 1.0
SD B:MET221 3.6 48.2 1.0
CB B:VAL162 3.6 37.1 1.0
CD1 B:ILE140 3.7 44.4 1.0
CG1 B:VAL162 3.8 37.2 1.0
CG2 B:VAL162 3.8 37.5 1.0
C6 B:54R401 4.0 73.0 1.0
C8 B:54R401 4.0 78.3 1.0
C16 B:54R401 4.1 72.4 1.0
CA B:PRO159 4.1 37.6 1.0
C13 B:54R401 4.4 71.6 1.0
C7 B:54R401 4.5 76.1 1.0
CB B:PRO159 4.5 39.6 1.0
CG B:MET221 4.6 46.7 1.0
N B:PRO159 4.8 38.0 1.0
CG B:PRO159 4.8 44.9 1.0
O B:PRO159 4.9 34.6 1.0
CB B:MET221 5.0 44.1 1.0
O B:LYS158 5.0 37.6 1.0

Chlorine binding site 4 out of 4 in 5cu0

Go back to Chlorine Binding Sites List in 5cu0
Chlorine binding site 4 out of 4 in the Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and 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 4 of Crystal Structure of CK2ALPHA with 2-Hydroxy-5-Methylbenzoic Acid and N-(3-(3-Chloro-4-(Phenyl)Benzylamino)Propyl)Acetamide Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:20.0
occ:0.50
 CL B:54R402 0.0 20.0 0.5
C10 B:54R402 1.7 20.0 0.5
C11 B:54R402 2.7 20.0 0.5
C9 B:54R402 2.7 20.0 0.5
C12 B:54R402 3.1 20.0 0.5
C17 B:54R402 3.4 20.0 0.5
C6 B:54R402 4.0 20.0 0.5
C13 B:54R402 4.0 20.0 0.5
C8 B:54R402 4.0 20.0 0.5
CG1 B:VAL67 4.1 37.0 1.0
CD2 B:LEU41 4.1 59.4 1.0
CB B:TYR39 4.1 44.6 1.0
O B:GLN36 4.3 50.0 1.0
CG2 B:VAL101 4.3 45.5 1.0
CG B:LEU41 4.4 59.1 1.0
C16 B:54R402 4.4 20.0 0.5
C7 B:54R402 4.5 20.0 0.5
CG2 B:VAL67 4.6 38.3 1.0
CD1 B:LEU41 4.7 59.5 1.0
O B:TYR39 4.7 53.5 1.0
CB B:GLN36 4.8 48.2 1.0
CB B:VAL67 4.8 38.6 1.0
CG B:TYR39 4.9 43.7 1.0
C14 B:54R402 4.9 20.0 0.5
CA B:GLN36 4.9 46.6 1.0
CD2 B:TYR39 5.0 44.0 1.0

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: Fri Jul 26 06:17:11 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy