Chlorine in PDB 5m55: NEK2 Bound to Arylaminopurine 71

All present enzymatic activity of NEK2 Bound to Arylaminopurine 71:
2.7.11.1;

The structure of NEK2 Bound to Arylaminopurine 71, PDB code: 5m55 was solved by R.Bayliss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.68 / 2.40
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	100.300, 57.610, 79.920, 90.00, 132.99, 90.00
R / Rfree (%)	18.8 / 24.9

The binding sites of Chlorine atom in the NEK2 Bound to Arylaminopurine 71 (pdb code 5m55). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the NEK2 Bound to Arylaminopurine 71, PDB code: 5m55:

Chlorine binding site 1 out of 1 in the NEK2 Bound to Arylaminopurine 71


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of NEK2 Bound to Arylaminopurine 71 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:67.7 occ:1.00 ND1 A:HIS277 3.1 36.2 1.0 ND2 A:ASN154 3.5 30.5 1.0 ND1 A:HIS279 3.8 50.1 1.0 CB A:PRO65 3.8 23.1 1.0 CE1 A:HIS279 3.9 52.6 1.0 O A:PRO65 3.9 26.5 1.0 CG A:ASN154 3.9 27.1 1.0 CG A:HIS277 4.0 35.4 1.0 CE1 A:HIS277 4.0 40.0 1.0 CB A:HIS277 4.1 25.0 1.0 NZ A:LYS156 4.2 28.9 1.0 CE A:LYS156 4.3 27.4 1.0 CA A:PRO65 4.3 20.7 1.0 CB A:ASN154 4.4 27.2 1.0 O A:HIS278 4.5 30.7 1.0 C A:PRO65 4.5 26.5 1.0 OD1 A:ASN154 4.6 24.3 1.0 C A:HIS278 4.6 32.8 1.0 OD2 A:ASP150 4.7 36.7 1.0 N A:HIS278 4.7 29.9 1.0 CG A:HIS279 4.8 42.3 1.0 N A:HIS279 4.8 37.0 1.0 NE2 A:HIS279 4.9 41.2 1.0 CA A:HIS279 5.0 46.9 1.0

C.R.Coxon, C.Wong, R.Bayliss, K.Boxall, K.H.Carr, A.M.Fry, I.R.Hardcastle, C.J.Matheson, D.R.Newell, M.Sivaprakasam, H.Thomas, D.Turner, S.Yeoh, L.Z.Wang, R.J.Griffin, B.T.Golding, C.Cano. Structure-Guided Design of Purine-Based Probes For Selective NEK2 Inhibition. Oncotarget V. 8 19089 2017.
ISSN: ESSN 1949-2553
PubMed: 27833088
DOI: 10.18632/ONCOTARGET.13249