Chlorine in PDB 2xkd: Structure of NEK2 Bound to Aminopyrazine Compound 12

All present enzymatic activity of Structure of NEK2 Bound to Aminopyrazine Compound 12:
2.7.11.1;

The structure of Structure of NEK2 Bound to Aminopyrazine Compound 12, PDB code: 2xkd 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)	31.289 / 1.96
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	100.280, 57.060, 73.760, 90.00, 127.61, 90.00
R / Rfree (%)	18.09 / 21.69

The binding sites of Chlorine atom in the Structure of NEK2 Bound to Aminopyrazine Compound 12 (pdb code 2xkd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of NEK2 Bound to Aminopyrazine Compound 12, PDB code: 2xkd:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of NEK2 Bound to Aminopyrazine Compound 12


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 12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1281 b:68.9 occ:1.00 CA A:ARG105 3.7 77.3 1.0 C A:ARG105 3.9 66.1 1.0 CZ A:TYR107 3.9 39.6 1.0 CE2 A:TYR107 4.0 30.8 1.0 OH A:TYR107 4.1 40.0 1.0 N A:GLN106 4.2 55.2 1.0 CD1 A:LEU212 4.4 32.2 1.0 CB A:ARG105 4.4 82.1 1.0 O A:ARG105 4.4 63.2 1.0 CE1 A:TYR107 4.4 41.8 1.0 CD2 A:TYR107 4.6 32.0 1.0 N A:ARG105 4.9 81.0 1.0 CD1 A:TYR107 4.9 37.3 1.0 O A:GLY101 5.0 38.4 1.0

Chlorine binding site 2 out of 3 in the Structure of NEK2 Bound to Aminopyrazine Compound 12


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 12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1282 b:75.0 occ:1.00 ND1 A:HIS277 3.0 27.6 1.0 ND2 A:ASN154 3.4 19.6 1.0 ND1 A:HIS279 3.7 58.3 1.0 CG A:HIS277 3.8 26.5 1.0 CG A:ASN154 3.8 31.3 1.0 CB A:HIS277 3.8 19.9 1.0 CE1 A:HIS279 3.9 57.9 1.0 CE1 A:HIS277 4.0 20.8 1.0 CB A:PRO65 4.0 25.4 1.0 C A:HIS278 4.2 26.2 1.0 N A:HIS279 4.2 27.1 1.0 OD1 A:ASN154 4.2 22.5 1.0 O A:PRO65 4.2 21.8 1.0 O A:HIS278 4.2 29.1 1.0 CG A:HIS279 4.3 49.4 1.0 CA A:HIS279 4.4 34.7 1.0 N A:HIS278 4.4 15.6 1.0 NZ A:LYS156 4.4 30.4 1.0 CA A:PRO65 4.5 17.2 1.0 NE2 A:HIS279 4.5 58.8 1.0 CB A:ASN154 4.6 24.4 1.0 C A:PRO65 4.7 17.1 1.0 C A:HIS277 4.8 22.8 1.0 CA A:HIS277 4.8 22.3 1.0 CE A:LYS156 4.8 19.5 1.0 CA A:HIS278 4.8 20.2 1.0 CD2 A:HIS279 4.8 54.7 1.0 CD2 A:HIS277 4.9 27.6 1.0 OD2 A:ASP150 4.9 26.1 1.0 CB A:HIS279 5.0 39.4 1.0 NE2 A:HIS277 5.0 28.9 1.0

Chlorine binding site 3 out of 3 in the Structure of NEK2 Bound to Aminopyrazine Compound 12


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 12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1283 b:70.4 occ:1.00 O A:HOH2053 3.9 41.1 1.0 CD1 A:PHE112 3.9 24.9 1.0 CE1 A:PHE112 4.0 29.1 1.0 CG A:PHE112 4.0 21.1 1.0 O A:HOH2056 4.1 31.6 1.0 CD2 A:LEU108 4.1 30.2 1.0 CZ A:PHE112 4.2 25.5 1.0 CD2 A:PHE112 4.2 21.2 1.0 CE2 A:PHE112 4.3 21.9 1.0 CB A:PHE112 4.7 19.1 1.0 CG1 A:VAL97 4.7 26.1 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