Chlorine in PDB 2wqo: Structure of NEK2 Bound to the Aminopyridine CCT241950

All present enzymatic activity of Structure of NEK2 Bound to the Aminopyridine CCT241950:
2.7.11.1;

The structure of Structure of NEK2 Bound to the Aminopyridine CCT241950, PDB code: 2wqo 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)	57.840 / 2.17
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	100.430, 56.840, 73.490, 90.00, 128.09, 90.00
R / Rfree (%)	18.33 / 23.5

The binding sites of Chlorine atom in the Structure of NEK2 Bound to the Aminopyridine CCT241950 (pdb code 2wqo). 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 the Aminopyridine CCT241950, PDB code: 2wqo:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of NEK2 Bound to the Aminopyridine CCT241950


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 the Aminopyridine CCT241950 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1281 b:49.1 occ:1.00 O A:HOH2035 3.2 43.5 1.0 NH2 A:ARG239 3.2 47.6 1.0 N A:GLU110 3.3 17.6 1.0 CB A:GLU110 3.8 13.5 1.0 O A:HOH2039 3.8 25.0 1.0 CZ A:ARG239 4.0 54.7 1.0 CA A:ASP109 4.0 22.6 1.0 C A:ASP109 4.1 21.2 1.0 CA A:GLU110 4.1 19.1 1.0 NH1 A:ARG239 4.3 62.6 1.0 O A:HOH2011 4.4 37.6 1.0 O A:ARG239 4.4 26.3 1.0 O A:HOH2033 4.5 44.3 1.0 OD1 A:ASP109 4.6 56.0 1.0 O A:LEU108 4.6 25.1 1.0 CE2 A:TYR240 4.8 15.5 1.0 NE A:ARG239 4.9 54.1 1.0 CB A:ASP109 4.9 29.5 1.0 CG A:ARG239 5.0 32.0 1.0 CG A:ASP109 5.0 58.3 1.0 CD2 A:TYR240 5.0 20.4 1.0

Chlorine binding site 2 out of 3 in the Structure of NEK2 Bound to the Aminopyridine CCT241950


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 the Aminopyridine CCT241950 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1282 b:63.3 occ:1.00 O A:ARG105 4.0 52.8 1.0 C A:ARG105 4.0 51.9 1.0 CZ A:TYR107 4.1 43.2 1.0 CA A:ARG105 4.1 57.7 1.0 OH A:TYR107 4.3 30.3 1.0 CE2 A:TYR107 4.3 29.1 1.0 CE1 A:TYR107 4.4 33.2 1.0 CB A:ARG105 4.6 60.1 1.0 N A:GLN106 4.6 46.0 1.0 CD1 A:LEU212 4.7 30.6 1.0 CD2 A:TYR107 4.8 32.1 1.0 CG A:ARG105 4.9 62.5 1.0 CD1 A:TYR107 4.9 36.8 1.0

Chlorine binding site 3 out of 3 in the Structure of NEK2 Bound to the Aminopyridine CCT241950


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 the Aminopyridine CCT241950 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1283 b:51.4 occ:1.00 O A:ARG235 3.4 16.9 1.0 NE A:ARG234 4.1 21.3 1.0 O A:HOH2080 4.2 25.5 1.0 CE1 A:TYR238 4.3 15.4 1.0 O A:ILE236 4.3 16.8 1.0 NH2 A:ARG234 4.3 25.7 1.0 CA A:PRO237 4.4 16.2 1.0 C A:ARG235 4.4 22.9 1.0 C A:ILE236 4.5 16.0 1.0 O A:HOH2077 4.6 24.1 1.0 N A:PRO237 4.6 15.5 1.0 CD1 A:TYR238 4.6 21.4 1.0 CZ A:ARG234 4.7 30.6 1.0 CZ A:TYR238 4.8 15.3 1.0 CB A:ARG235 4.9 15.2 1.0 N A:ARG235 4.9 16.5 1.0 CB A:ARG234 5.0 17.3 1.0

M.W.Richards, L.O'regan, C.Mas-Droux, J.M.Blot, J.Cheung, S.Hoelder, A.M.Fry, R.Bayliss. An Autoinhibitory Tyrosine Motif in the Cell-Cycle- Regulated NEK7 Kinase Is Released Through Binding of NEK9. Mol.Cell V. 36 560 2009.
ISSN: ISSN 1097-2765
PubMed: 19941817
DOI: 10.1016/J.MOLCEL.2009.09.038