Atomistry » Chlorine » PDB 2xep-2xmb » 2xkc
Atomistry »
  Chlorine »
    PDB 2xep-2xmb »
      2xkc »

Chlorine in PDB 2xkc: Structure of NEK2 Bound to Aminopyrazine Compound 14

Enzymatic activity of Structure of NEK2 Bound to Aminopyrazine Compound 14

All present enzymatic activity of Structure of NEK2 Bound to Aminopyrazine Compound 14:
2.7.11.1;

Protein crystallography data

The structure of Structure of NEK2 Bound to Aminopyrazine Compound 14, PDB code: 2xkc was solved by C.Mas-Droux, R.Bayliss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.029 / 2.50
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 100.110, 56.550, 73.610, 90.00, 127.96, 90.00
R / Rfree (%) 18.66 / 23.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of NEK2 Bound to Aminopyrazine Compound 14 (pdb code 2xkc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of NEK2 Bound to Aminopyrazine Compound 14, PDB code: 2xkc:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 2xkc

Go back to Chlorine Binding Sites List in 2xkc
Chlorine binding site 1 out of 4 in the Structure of NEK2 Bound to Aminopyrazine Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of NEK2 Bound to Aminopyrazine Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1281

b:69.1
occ:1.00
O A:HOH2052 3.6 29.0 1.0
NZ A:LYS232 3.9 62.9 1.0
O A:GLU230 4.0 44.7 1.0
O A:GLY231 4.1 34.2 1.0
CG A:LYS232 4.2 37.7 1.0
C A:GLY231 4.5 40.1 1.0
O A:HOH2051 4.6 37.1 1.0
O A:HOH2063 4.7 33.4 1.0
CE A:LYS232 4.7 61.1 1.0
CD1 A:LEU254 5.0 37.4 1.0
N A:LYS232 5.0 28.7 1.0

Chlorine binding site 2 out of 4 in 2xkc

Go back to Chlorine Binding Sites List in 2xkc
Chlorine binding site 2 out of 4 in the Structure of NEK2 Bound to Aminopyrazine Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of NEK2 Bound to Aminopyrazine Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1282

b:79.4
occ:1.00
O A:ARG105 3.7 61.6 1.0
C A:ARG105 3.8 64.2 1.0
CZ A:TYR107 3.8 55.0 1.0
CA A:ARG105 3.9 71.8 1.0
OH A:TYR107 4.0 47.8 1.0
CE2 A:TYR107 4.1 39.3 1.0
CE1 A:TYR107 4.1 40.2 1.0
CD1 A:LEU212 4.3 39.1 1.0
CB A:ARG105 4.4 75.3 1.0
CD2 A:TYR107 4.6 37.5 1.0
N A:GLN106 4.6 58.0 1.0
CD1 A:TYR107 4.6 44.8 1.0
CG A:TYR107 4.8 35.7 1.0
CG A:ARG105 4.9 73.4 1.0
O A:GLY101 4.9 46.3 1.0

Chlorine binding site 3 out of 4 in 2xkc

Go back to Chlorine Binding Sites List in 2xkc
Chlorine binding site 3 out of 4 in the Structure of NEK2 Bound to Aminopyrazine Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of NEK2 Bound to Aminopyrazine Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1283

b:62.8
occ:1.00
N A:GLU110 3.3 26.1 1.0
NH2 A:ARG239 3.4 63.4 1.0
CB A:GLU110 3.8 15.2 1.0
CA A:ASP109 4.0 33.4 1.0
CZ A:ARG239 4.0 64.7 1.0
C A:ASP109 4.2 34.6 1.0
NH1 A:ARG239 4.2 68.9 1.0
CA A:GLU110 4.2 28.6 1.0
OD1 A:ASP109 4.6 66.0 1.0
CB A:ASP109 4.6 37.7 1.0
O A:ARG239 4.7 38.5 1.0
O A:LEU108 4.8 34.2 1.0
CG A:ASP109 4.8 67.3 1.0
NE A:ARG239 4.9 60.1 1.0

Chlorine binding site 4 out of 4 in 2xkc

Go back to Chlorine Binding Sites List in 2xkc
Chlorine binding site 4 out of 4 in the Structure of NEK2 Bound to Aminopyrazine Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of NEK2 Bound to Aminopyrazine Compound 14 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1284

b:53.7
occ:1.00
O A:ARG235 3.4 35.9 1.0
NH2 A:ARG234 3.9 28.8 1.0
CE1 A:TYR238 4.0 21.5 1.0
NE A:ARG234 4.2 28.3 1.0
O A:HOH2056 4.2 39.3 1.0
O A:ILE236 4.4 29.3 1.0
C A:ARG235 4.4 28.6 1.0
O A:HOH2054 4.4 31.2 1.0
CA A:PRO237 4.4 17.8 1.0
O A:HOH2053 4.4 23.3 1.0
CD1 A:TYR238 4.4 20.3 1.0
CZ A:ARG234 4.5 33.4 1.0
C A:ILE236 4.5 25.6 1.0
N A:PRO237 4.6 21.5 1.0
CZ A:TYR238 4.7 24.8 1.0
OH A:TYR238 4.9 31.3 1.0
N A:ARG235 5.0 31.8 1.0
CB A:ARG234 5.0 22.7 1.0

Reference:

D.K.Whelligan, S.Solanki, D.Taylor, D.W.Thomson, K.M.Cheung, K.Boxall, C.Mas-Droux, C.Barillari, S.Burns, C.G.Grummitt, I.Collins, R.L.Van Montfort, G.W.Aherne, R.Bayliss, S.Hoelder. Aminopyrazine Inhibitors Binding to An Unusual Inactive Conformation of the Mitotic Kinase NEK2: Sar and Structural Characterization. J.Med.Chem. V. 53 7682 2010.
ISSN: ISSN 0022-2623
PubMed: 20936789
DOI: 10.1021/JM1008727
Page generated: Sat Dec 12 09:26:11 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy