Chlorine in PDB 2xke: Structure of NEK2 Bound to Aminipyrazine Compound 5

All present enzymatic activity of Structure of NEK2 Bound to Aminipyrazine Compound 5:
2.7.11.1;

The structure of Structure of NEK2 Bound to Aminipyrazine Compound 5, PDB code: 2xke 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)	50.430 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.130, 56.880, 79.830, 90.00, 133.36, 90.00
R / Rfree (%)	17.51 / 22.63

The binding sites of Chlorine atom in the Structure of NEK2 Bound to Aminipyrazine Compound 5 (pdb code 2xke). 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 Aminipyrazine Compound 5, PDB code: 2xke:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of NEK2 Bound to Aminipyrazine Compound 5


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 Aminipyrazine Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1281 b:70.8 occ:1.00 C A:ARG105 4.0 50.9 1.0 CZ A:TYR107 4.0 34.9 1.0 CE2 A:TYR107 4.0 29.7 1.0 CA A:ARG105 4.0 57.3 1.0 O A:ARG105 4.1 46.2 1.0 OH A:TYR107 4.2 32.2 1.0 N A:GLN106 4.4 47.2 1.0 CE1 A:TYR107 4.4 36.5 1.0 CB A:ARG105 4.4 66.4 1.0 CD1 A:LEU212 4.4 23.8 1.0 CD2 A:TYR107 4.5 31.7 1.0 CD1 A:TYR107 4.8 38.1 1.0 CG A:TYR107 4.9 34.1 1.0 O A:HOH2041 4.9 55.9 1.0

Chlorine binding site 2 out of 4 in the Structure of NEK2 Bound to Aminipyrazine Compound 5


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 Aminipyrazine Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1282 b:61.6 occ:1.00 O A:ARG235 3.4 18.1 1.0 NH2 A:ARG234 3.9 28.2 1.0 NE A:ARG234 4.1 25.9 1.0 O A:HOH2040 4.3 53.7 1.0 O A:HOH2090 4.3 22.9 1.0 O A:HOH2015 4.3 35.6 1.0 CA A:PRO237 4.3 17.7 1.0 CE1 A:TYR238 4.3 18.2 1.0 O A:ILE236 4.4 18.9 1.0 CZ A:ARG234 4.4 29.7 1.0 O A:HOH2087 4.5 25.1 1.0 C A:ARG235 4.5 18.2 1.0 C A:ILE236 4.5 19.6 1.0 N A:PRO237 4.6 20.8 1.0 CD1 A:TYR238 4.7 18.3 1.0 CB A:ARG234 5.0 24.1 1.0

Chlorine binding site 3 out of 4 in the Structure of NEK2 Bound to Aminipyrazine Compound 5


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 Aminipyrazine Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1283 b:76.0 occ:1.00 O A:HOH2065 2.8 47.1 1.0 ND1 A:HIS277 3.0 36.3 1.0 ND2 A:ASN154 3.6 28.4 1.0 CG A:HIS277 3.6 34.6 1.0 CB A:HIS277 3.7 27.8 1.0 CB A:PRO65 3.9 29.6 1.0 CE1 A:HIS277 4.0 33.2 1.0 CG A:ASN154 4.0 30.0 1.0 ND1 A:HIS279 4.0 54.2 1.0 CE1 A:HIS279 4.1 57.4 1.0 O A:PRO65 4.2 20.2 1.0 C A:HIS278 4.2 31.9 1.0 O A:HIS278 4.2 31.2 1.0 N A:HIS279 4.3 31.4 1.0 N A:HIS278 4.4 21.6 1.0 CA A:PRO65 4.4 20.2 1.0 OD1 A:ASN154 4.5 30.5 1.0 CB A:ASN154 4.5 27.1 1.0 NZ A:LYS156 4.5 29.8 1.0 CA A:HIS279 4.5 42.0 1.0 CG A:HIS279 4.6 52.3 1.0 C A:PRO65 4.7 20.0 1.0 CA A:HIS277 4.7 20.1 1.0 NE2 A:HIS279 4.7 59.3 1.0 C A:HIS277 4.8 23.1 1.0 OD2 A:ASP150 4.8 37.0 1.0 CD2 A:HIS277 4.8 35.9 1.0 CA A:HIS278 4.8 22.9 1.0 CE A:LYS156 4.9 27.6 1.0 NE2 A:HIS277 4.9 37.4 1.0

Chlorine binding site 4 out of 4 in the Structure of NEK2 Bound to Aminipyrazine Compound 5


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 Aminipyrazine Compound 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1284 b:67.9 occ:1.00 CG A:HIS274 4.4 15.9 1.0 CB A:HIS274 4.4 17.3 1.0 ND1 A:HIS274 4.6 12.3 1.0 CD2 A:HIS274 4.7 18.1 1.0 O A:HOH2118 5.0 50.4 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