Chlorine in PDB 6r4a: Aurora-A in Complex with Shape-Diverse Fragment 55

All present enzymatic activity of Aurora-A in Complex with Shape-Diverse Fragment 55:
2.7.11.1;

The structure of Aurora-A in Complex with Shape-Diverse Fragment 55, PDB code: 6r4a 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)	29.33 / 1.94
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.370, 81.370, 175.959, 90.00, 90.00, 120.00
R / Rfree (%)	19.1 / 23.4

The structure of Aurora-A in Complex with Shape-Diverse Fragment 55 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 55 (pdb code 6r4a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Aurora-A in Complex with Shape-Diverse Fragment 55, PDB code: 6r4a:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Aurora-A in Complex with Shape-Diverse Fragment 55


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 55 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl506 b:70.0 occ:0.48 N A:SER284 3.2 44.5 1.0 CB A:SER284 3.5 64.5 1.0 NE A:ARG286 3.6 75.6 1.0 CA A:SER284 3.8 46.2 1.0 O2 A:GOL502 3.9 57.1 1.0 OG A:SER283 4.0 52.7 1.0 O A:SER284 4.0 54.3 1.0 NH2 A:ARG286 4.0 67.6 1.0 C A:SER284 4.1 52.5 1.0 CZ A:ARG286 4.2 73.0 1.0 C A:SER283 4.2 50.9 1.0 CA A:SER283 4.4 46.8 1.0 CD A:ARG286 4.5 77.5 1.0 CG A:ARG286 4.6 75.9 1.0 OG A:SER284 4.7 69.1 1.0 CB A:SER283 4.8 50.7 1.0 N A:ARG285 4.9 53.8 1.0 C2 A:GOL502 5.0 73.5 1.0

Chlorine binding site 2 out of 4 in the Aurora-A in Complex with Shape-Diverse Fragment 55


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Aurora-A in Complex with Shape-Diverse Fragment 55 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:49.9 occ:1.00 N A:ARG286 3.3 57.1 1.0 NH2 A:ARG255 3.3 38.1 1.0 OG1 A:THR287 3.6 58.8 1.0 N A:THR287 3.7 57.0 1.0 CA A:ARG285 3.8 51.4 1.0 CG A:ARG285 3.9 56.9 1.0 CB A:THR287 4.0 56.5 1.0 C A:ARG285 4.1 55.7 1.0 CA A:ARG286 4.2 66.2 1.0 CZ3 A:TRP277 4.2 42.6 1.0 NH1 A:ARG255 4.2 46.2 1.0 CZ A:ARG255 4.2 40.7 1.0 CB A:ARG285 4.3 50.5 1.0 O A:SER284 4.4 54.3 1.0 CB A:ARG286 4.4 70.5 1.0 C A:ARG286 4.4 69.1 1.0 CA A:THR287 4.5 52.8 1.0 CE3 A:TRP277 4.7 40.4 1.0 CG A:ARG286 4.7 75.9 1.0 N A:ARG285 5.0 53.8 1.0

Chlorine binding site 3 out of 4 in the Aurora-A in Complex with Shape-Diverse Fragment 55


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Aurora-A in Complex with Shape-Diverse Fragment 55 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:81.3 occ:1.00 N A:ARG375 3.0 36.9 1.0 CG A:MET373 3.3 69.1 1.0 N A:LEU374 3.4 35.8 1.0 CB A:ARG375 3.6 41.9 1.0 CA A:ARG375 3.8 33.8 1.0 C A:LEU374 3.9 35.8 1.0 CB A:LEU374 3.9 36.3 1.0 CA A:LEU374 3.9 38.3 1.0 CB A:MET373 3.9 51.8 1.0 C A:MET373 4.2 37.9 1.0 CA A:MET373 4.5 43.6 1.0 SD A:MET373 4.8 0.9 1.0 O A:HOH678 4.8 56.5 1.0 OG A:SER245 4.9 47.2 1.0 CE A:MET373 5.0 89.9 1.0 CG A:LEU374 5.0 38.0 1.0

Chlorine binding site 4 out of 4 in the Aurora-A in Complex with Shape-Diverse Fragment 55


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Aurora-A in Complex with Shape-Diverse Fragment 55 within 5.0Å range:

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