Chlorine in PDB 6sgd: NEK2 Kinase Covalently Bound to 2-Arylamino-6-Ethynylpurine Inhibitor 24

All present enzymatic activity of NEK2 Kinase Covalently Bound to 2-Arylamino-6-Ethynylpurine Inhibitor 24:
2.7.11.1;

The structure of NEK2 Kinase Covalently Bound to 2-Arylamino-6-Ethynylpurine Inhibitor 24, PDB code: 6sgd 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)	30.35 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	99.670, 56.690, 73.780, 90.00, 129.71, 90.00
R / Rfree (%)	19.8 / 23.4

The structure of NEK2 Kinase Covalently Bound to 2-Arylamino-6-Ethynylpurine Inhibitor 24 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the NEK2 Kinase Covalently Bound to 2-Arylamino-6-Ethynylpurine Inhibitor 24 (pdb code 6sgd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the NEK2 Kinase Covalently Bound to 2-Arylamino-6-Ethynylpurine Inhibitor 24, PDB code: 6sgd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the NEK2 Kinase Covalently Bound to 2-Arylamino-6-Ethynylpurine Inhibitor 24


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of NEK2 Kinase Covalently Bound to 2-Arylamino-6-Ethynylpurine Inhibitor 24 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:54.3 occ:1.00 O A:HOH458 3.5 43.4 1.0 C A:ARG105 4.0 40.6 1.0 CA A:ARG105 4.0 41.0 1.0 CZ A:TYR107 4.1 28.9 1.0 O A:ARG105 4.2 42.4 1.0 CE1 A:TYR107 4.3 24.2 1.0 CE2 A:TYR107 4.3 25.1 1.0 OH A:TYR107 4.3 26.1 1.0 N A:GLN106 4.5 35.8 1.0 CB A:ARG105 4.5 37.2 1.0 CD1 A:LEU212 4.6 29.2 1.0 CD1 A:TYR107 4.7 26.0 1.0 CD2 A:TYR107 4.7 33.4 1.0 CG A:TYR107 4.9 28.7 1.0

Chlorine binding site 2 out of 2 in the NEK2 Kinase Covalently Bound to 2-Arylamino-6-Ethynylpurine Inhibitor 24


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of NEK2 Kinase Covalently Bound to 2-Arylamino-6-Ethynylpurine Inhibitor 24 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:54.7 occ:1.00 O A:ARG235 3.6 17.6 1.0 O A:HOH460 3.6 25.1 1.0 NE A:ARG234 4.0 25.6 1.0 CE2 A:TYR238 4.2 23.0 1.0 O A:HOH499 4.3 39.1 1.0 NH2 A:ARG234 4.4 29.1 1.0 O A:HOH503 4.4 23.6 1.0 O A:HOH534 4.4 37.5 1.0 O A:ILE236 4.5 17.2 1.0 C A:ARG235 4.6 18.2 1.0 O A:HOH429 4.6 23.6 1.0 CD2 A:TYR238 4.6 25.1 1.0 CZ A:ARG234 4.6 32.2 1.0 CA A:PRO237 4.7 16.7 1.0 C A:ILE236 4.8 15.8 1.0 CZ A:TYR238 4.9 20.6 1.0 CB A:ARG234 4.9 22.4 1.0 N A:PRO237 4.9 17.8 1.0 CD A:ARG234 4.9 25.2 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