Chlorine in PDB 6r4d: Aurora-A in Complex with Shape-Diverse Fragment 58

All present enzymatic activity of Aurora-A in Complex with Shape-Diverse Fragment 58:
2.7.11.1;

The structure of Aurora-A in Complex with Shape-Diverse Fragment 58, PDB code: 6r4d was solved by R.Bayliss, P.J.Mcintyre, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.95 / 2.01
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.760, 82.760, 173.688, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 23.3

The structure of Aurora-A in Complex with Shape-Diverse Fragment 58 also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Aurora-A in Complex with Shape-Diverse Fragment 58 (pdb code 6r4d). 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 Aurora-A in Complex with Shape-Diverse Fragment 58, PDB code: 6r4d:

Chlorine binding site 1 out of 1 in the Aurora-A in Complex with Shape-Diverse Fragment 58


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aurora-A in Complex with Shape-Diverse Fragment 58 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:84.6 occ:1.00 OH A:TYR199 3.3 51.9 1.0 O A:HOH611 3.8 53.4 1.0 CG A:ARG179 3.9 48.7 1.0 CD A:ARG179 4.1 55.2 1.0 CZ A:TYR199 4.1 43.2 1.0 C17 A:JRW505 4.2 35.1 1.0 C18 A:JRW505 4.3 34.8 1.0 C16 A:JRW505 4.5 37.5 1.0 CE1 A:TYR199 4.6 44.5 1.0 NH1 A:ARG179 4.7 60.5 1.0 C20 A:JRW505 4.7 36.1 1.0 C19 A:JRW505 4.8 35.0 1.0 C15 A:JRW505 4.9 39.8 1.0 C14 A:JRW505 5.0 38.6 1.0 CE2 A:TYR199 5.0 44.9 1.0

R.Zhang, P.J.Mcintyre, P.M.Collins, D.J.Foley, C.Arter, F.Von Delft, R.Bayliss, S.Warriner, A.Nelson. Construction of A Shape-Diverse Fragment Set: Design, Synthesis and Screen Against Aurora-A Kinase. Chemistry V. 25 6831 2019.
ISSN: ISSN 0947-6539
PubMed: 31026091
DOI: 10.1002/CHEM.201900815