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

All present enzymatic activity of Structure of NEK2 Bound to Aminopyrazine Compound 2:
2.7.11.1;

The structure of Structure of NEK2 Bound to Aminopyrazine Compound 2, PDB code: 2xkf 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)	49.933 / 2.35
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	100.234, 56.956, 73.493, 90.00, 127.88, 90.00
R / Rfree (%)	17.11 / 22.15

The binding sites of Chlorine atom in the Structure of NEK2 Bound to Aminopyrazine Compound 2 (pdb code 2xkf). 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 2, PDB code: 2xkf:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of NEK2 Bound to Aminopyrazine Compound 2


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1281 b:60.0 occ:1.00 C A:ARG105 3.9 53.2 1.0 CZ A:TYR107 4.0 29.4 1.0 O A:ARG105 4.0 54.4 1.0 CA A:ARG105 4.1 54.9 1.0 OH A:TYR107 4.1 33.7 1.0 CE1 A:TYR107 4.1 26.9 1.0 CE2 A:TYR107 4.3 28.5 1.0 N A:GLN106 4.4 48.8 1.0 CD1 A:LEU212 4.5 26.7 1.0 CB A:ARG105 4.6 53.7 1.0 CD1 A:TYR107 4.7 28.6 1.0 CD2 A:TYR107 4.8 29.3 1.0 CG A:TYR107 5.0 28.8 1.0

Chlorine binding site 2 out of 4 in the Structure of NEK2 Bound to Aminopyrazine Compound 2


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1282 b:57.2 occ:1.00 NZ A:LYS156 3.6 20.6 1.0 ND2 A:ASN154 3.7 9.5 1.0 O A:PRO65 3.9 17.4 1.0 ND1 A:HIS277 3.9 23.4 1.0 ND1 A:HIS279 4.0 53.1 1.0 CE A:LYS156 4.1 21.3 1.0 CB A:PRO65 4.1 17.7 1.0 CG A:ASN154 4.1 18.4 1.0 CE1 A:HIS279 4.2 56.6 1.0 CA A:PRO65 4.3 15.6 1.0 OD2 A:ASP150 4.3 24.3 1.0 CB A:HIS277 4.4 17.5 1.0 CB A:ASN154 4.5 17.6 1.0 C A:PRO65 4.5 15.4 1.0 CG A:HIS277 4.5 23.0 1.0 O A:HIS278 4.6 19.2 1.0 CA A:HIS279 4.8 38.9 1.0 CE1 A:HIS277 4.8 22.5 1.0 O A:HOH2017 4.8 41.7 1.0 C A:HIS278 4.8 20.0 1.0 OD1 A:ASN154 4.8 18.2 1.0 CG A:HIS279 4.8 50.6 1.0 N A:HIS279 4.8 23.2 1.0

Chlorine binding site 3 out of 4 in the Structure of NEK2 Bound to Aminopyrazine Compound 2


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1283 b:43.6 occ:1.00 O A:ARG235 3.4 16.0 1.0 NH2 A:ARG234 3.8 23.8 1.0 NE A:ARG234 4.1 16.4 1.0 CE2 A:TYR238 4.2 13.5 1.0 O A:HOH2115 4.2 20.8 1.0 O A:HOH2028 4.3 31.0 1.0 CA A:PRO237 4.3 12.1 1.0 O A:ILE236 4.3 11.9 1.0 CZ A:ARG234 4.4 20.3 1.0 C A:ARG235 4.4 16.8 1.0 C A:ILE236 4.5 14.0 1.0 CD2 A:TYR238 4.5 10.1 1.0 N A:PRO237 4.6 12.2 1.0 O A:HOH2095 4.7 18.2 1.0 CZ A:TYR238 4.9 14.4 1.0 CB A:ARG234 4.9 12.3 1.0 N A:ARG235 5.0 19.9 1.0

Chlorine binding site 4 out of 4 in the Structure of NEK2 Bound to Aminopyrazine Compound 2


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1284 b:57.6 occ:1.00 O A:HOH2110 3.4 19.4 1.0 O A:GLU230 4.1 34.2 1.0 CG A:LYS232 4.1 26.3 1.0 O A:GLY231 4.2 21.2 1.0 CE A:LYS232 4.6 30.2 1.0 C A:GLY231 4.6 22.8 1.0 O A:HOH2109 4.8 27.0 1.0

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