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 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy