Atomistry » Chlorine » PDB 5cu4-5d0v » 5cx9
Atomistry »
  Chlorine »
    PDB 5cu4-5d0v »
      5cx9 »

Chlorine in PDB 5cx9: Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound

Enzymatic activity of Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound

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

Protein crystallography data

The structure of Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound, PDB code: 5cx9 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) 46.46 / 1.73
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 64.684, 68.134, 334.512, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 19.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound (pdb code 5cx9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound, PDB code: 5cx9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 5cx9

Go back to Chlorine Binding Sites List in 5cx9
Chlorine binding site 1 out of 5 in the Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate 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 (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:58.2
occ:1.00
 CL A:551405 0.0 58.2 1.0
C12 A:551405 1.7 56.3 1.0
CE A:MET221 2.4 24.2 1.0
C13 A:551405 2.7 55.5 1.0
C11 A:551405 2.7 56.0 1.0
C14 A:551405 3.1 56.3 1.0
C15 A:551405 3.2 55.5 1.0
CB A:VAL162 3.3 21.1 1.0
CG1 A:VAL162 3.5 23.5 1.0
CG2 A:VAL162 3.6 21.1 1.0
CA A:PRO159 3.8 18.0 1.0
SD A:MET221 3.9 26.9 1.0
C8 A:551405 4.0 55.5 1.0
C10 A:551405 4.0 56.4 1.0
CD1 A:ILE140 4.0 21.8 1.0
C19 A:551405 4.1 57.3 1.0
CB A:PRO159 4.2 20.6 1.0
C16 A:551405 4.3 56.5 1.0
O A:PRO159 4.4 20.4 1.0
C9 A:551405 4.5 55.9 1.0
N A:PRO159 4.5 17.1 1.0
CG A:PRO159 4.6 24.3 1.0
C A:PRO159 4.6 19.3 1.0
CA A:VAL162 4.7 17.1 1.0
O A:LYS158 4.7 15.9 1.0
O A:VAL162 4.9 21.1 1.0
C A:LYS158 4.9 18.0 1.0

Chlorine binding site 2 out of 5 in 5cx9

Go back to Chlorine Binding Sites List in 5cx9
Chlorine binding site 2 out of 5 in the Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate 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 (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:57.2
occ:1.00
 CL A:551406 0.0 57.2 1.0
C12 A:551406 1.7 57.2 1.0
C13 A:551406 2.7 56.6 1.0
C11 A:551406 2.7 57.3 1.0
C14 A:551406 3.1 53.0 1.0
C15 A:551406 3.5 49.5 1.0
CD2 A:LEU41 3.7 38.4 1.0
C8 A:551406 4.0 61.5 1.0
C19 A:551406 4.0 51.2 1.0
C10 A:551406 4.0 61.9 1.0
CG1 A:VAL67 4.0 27.0 1.0
CG A:LEU41 4.2 38.2 1.0
CB A:GLN36 4.5 42.3 1.0
C9 A:551406 4.5 63.5 1.0
CD1 A:LEU41 4.5 40.0 1.0
C16 A:551406 4.5 47.2 1.0
O A:GLN36 4.5 35.7 1.0
CB A:TYR39 4.6 31.8 1.0
CG2 A:VAL67 4.7 27.7 1.0
O A:TYR39 4.8 37.5 1.0
OE1 A:GLN36 4.8 77.2 1.0
CB A:VAL67 4.8 27.6 1.0
CG2 A:VAL101 4.9 39.0 1.0
C18 A:551406 4.9 49.0 1.0

Chlorine binding site 3 out of 5 in 5cx9

Go back to Chlorine Binding Sites List in 5cx9
Chlorine binding site 3 out of 5 in the Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate 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 (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:69.8
occ:1.00
 CL A:551407 0.0 69.8 1.0
C12 A:551407 1.7 66.1 1.0
C13 A:551407 2.7 64.2 1.0
C11 A:551407 2.7 64.5 1.0
C14 A:551407 3.1 64.4 1.0
C19 A:551407 3.2 65.5 1.0
O A:HOH638 3.7 35.1 1.0
C8 A:551407 4.0 63.3 1.0
C10 A:551407 4.0 64.6 1.0
CB A:HIS183 4.0 22.4 1.0
C15 A:551407 4.1 63.5 1.0
C18 A:551407 4.3 66.8 1.0
ND1 A:HIS183 4.3 27.4 1.0
CG A:HIS183 4.4 25.4 1.0
C9 A:551407 4.5 63.6 1.0
OE1 A:GLN186 5.0 56.2 1.0

Chlorine binding site 4 out of 5 in 5cx9

Go back to Chlorine Binding Sites List in 5cx9
Chlorine binding site 4 out of 5 in the Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate 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 (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:87.4
occ:1.00
 CL B:551403 0.0 87.4 1.0
C12 B:551403 1.7 78.2 1.0
C13 B:551403 2.7 71.6 1.0
C11 B:551403 2.7 77.8 1.0
CG1 B:VAL162 2.7 34.4 1.0
CB B:VAL162 3.0 33.2 1.0
C14 B:551403 3.1 79.6 1.0
CE B:MET221 3.5 35.5 1.0
CG2 B:VAL162 3.6 32.3 1.0
CD1 B:ILE140 3.6 34.8 1.0
C15 B:551403 3.6 80.3 1.0
C19 B:551403 3.7 80.1 1.0
CD1 B:ILE164 3.9 52.4 1.0
C8 B:551403 4.0 68.0 1.0
C10 B:551403 4.0 75.3 1.0
CA B:VAL162 4.4 28.5 1.0
O B:VAL162 4.4 33.4 1.0
C9 B:551403 4.5 72.7 1.0
CG1 B:ILE164 4.5 42.9 1.0
CG1 B:ILE140 4.6 32.0 1.0
CD1 B:LEU171 4.6 33.5 1.0
C16 B:551403 4.6 80.2 1.0
C B:VAL162 4.7 33.7 1.0
C18 B:551403 4.7 80.2 1.0
CA B:PRO159 4.9 29.8 1.0
O B:PRO159 4.9 29.6 1.0

Chlorine binding site 5 out of 5 in 5cx9

Go back to Chlorine Binding Sites List in 5cx9
Chlorine binding site 5 out of 5 in the Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of CK2ALPHA with (Methyl 4-((3-(3-Chloro-4-(Phenyl) Benzylamino)Propyl)Amino)-4-Oxobutanoate Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:32.9
occ:0.50
 CL B:551404 0.0 32.9 0.5
C12 B:551404 1.7 33.0 0.5
C13 B:551404 2.7 33.0 0.5
C11 B:551404 2.7 33.1 0.5
C14 B:551404 3.1 33.1 0.5
C15 B:551404 3.3 32.6 0.5
CD2 B:LEU41 3.8 54.9 1.0
C8 B:551404 4.0 33.0 0.5
C10 B:551404 4.0 33.2 0.5
CG1 B:VAL67 4.1 44.3 1.0
C19 B:551404 4.1 33.7 0.5
CB B:GLN36 4.1 52.1 1.0
CG B:LEU41 4.2 55.8 1.0
CB B:TYR39 4.3 43.6 1.0
C16 B:551404 4.3 32.6 0.5
C9 B:551404 4.5 33.1 0.5
CG2 B:VAL101 4.6 49.5 1.0
CD1 B:LEU41 4.6 55.9 1.0
O B:GLN36 4.6 49.7 1.0
CG2 B:VAL67 4.6 45.4 1.0
CB B:VAL67 4.8 44.5 1.0
OE1 B:GLN36 4.8 91.3 1.0
CA B:GLN36 4.8 50.2 1.0
O B:TYR39 4.9 52.7 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 06:19:42 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