Chlorine in PDB 6sgi: NEK2 Kinase Bound to Inhibitor 96

All present enzymatic activity of NEK2 Kinase Bound to Inhibitor 96:
2.7.11.1;

The structure of NEK2 Kinase Bound to Inhibitor 96, PDB code: 6sgi was solved by M.W.Richards, C.P.Mas-Droux, R.Bayliss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.79 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	99.390, 57.040, 78.400, 90.00, 133.07, 90.00
R / Rfree (%)	21.3 / 26.6

The binding sites of Chlorine atom in the NEK2 Kinase Bound to Inhibitor 96 (pdb code 6sgi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the NEK2 Kinase Bound to Inhibitor 96, PDB code: 6sgi:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the NEK2 Kinase Bound to Inhibitor 96


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of NEK2 Kinase Bound to Inhibitor 96 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:57.3 occ:0.50 O13 A:LCB301 3.3 68.8 1.0 O A:GLU90 4.0 31.2 1.0 O A:GLY91 4.2 33.5 1.0 C A:GLY91 4.6 24.9 1.0 S11 A:LCB301 4.6 73.8 1.0 C09 A:LCB301 4.7 36.1 1.0 CA A:GLY91 4.9 31.0 1.0 O14 A:LCB301 5.0 51.2 1.0

Chlorine binding site 2 out of 3 in the NEK2 Kinase Bound to Inhibitor 96


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of NEK2 Kinase Bound to Inhibitor 96 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:53.5 occ:1.00 CA A:ARG105 3.9 55.1 1.0 CB A:ARG105 4.1 56.5 1.0 C A:ARG105 4.1 49.9 1.0 CZ A:TYR107 4.2 32.8 1.0 O A:ARG105 4.4 60.7 1.0 OH A:TYR107 4.4 28.1 1.0 CE2 A:TYR107 4.4 31.9 1.0 CE1 A:TYR107 4.4 30.5 1.0 CD1 A:LEU212 4.5 31.3 1.0 CG A:ARG105 4.6 61.1 1.0 N A:GLN106 4.7 49.7 1.0 CD2 A:TYR107 4.9 40.7 1.0 CD1 A:TYR107 4.9 38.1 1.0

Chlorine binding site 3 out of 3 in the NEK2 Kinase Bound to Inhibitor 96


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of NEK2 Kinase Bound to Inhibitor 96 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:53.2 occ:1.00 O A:ARG235 3.6 22.5 1.0 O A:HOH493 3.9 25.4 1.0 O A:HOH424 4.1 14.4 1.0 CA A:PRO237 4.2 18.5 1.0 NE A:ARG234 4.2 22.6 1.0 NH2 A:ARG234 4.3 28.6 1.0 CE2 A:TYR238 4.4 16.0 1.0 O A:ILE236 4.5 17.1 1.0 N A:PRO237 4.5 18.5 1.0 C A:ILE236 4.6 20.8 1.0 C A:ARG235 4.6 26.1 1.0 CD2 A:TYR238 4.7 29.0 1.0 CZ A:ARG234 4.7 34.9 1.0

C.J.Matheson, C.R.Coxon, R.Bayliss, K.Boxall, B.Carbain, A.M.Fry, I.R.Hardcastle, S.J.Harnor, C.P.Mas-Droux, D.R.Newell, D.Turner, M.W.Richards, M.Sivaprakasam, R.J.Griffin, B.T.Golding, C.Cano. 2-Arylamino-6-Ethynylpurines Are Cysteine-Targeting Irreversible Inhibitors of NEK2 Kinase Rsc Med Chem 2020.
ISSN: ESSN 2632-8682
DOI: 10.1039/D0MD00074D