Chlorine in PDB 6r4b: Aurora-A in Complex with Shape-Diverse Fragment 56

All present enzymatic activity of Aurora-A in Complex with Shape-Diverse Fragment 56:
2.7.11.1;

The structure of Aurora-A in Complex with Shape-Diverse Fragment 56, PDB code: 6r4b 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)	29.06 / 2.15
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.851, 81.851, 174.371, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 23

The structure of Aurora-A in Complex with Shape-Diverse Fragment 56 also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Magnesium	(Mg)	2 atoms

The binding sites of Chlorine atom in the Aurora-A in Complex with Shape-Diverse Fragment 56 (pdb code 6r4b). 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 56, PDB code: 6r4b:
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 56


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 56 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:87.8 occ:0.45 N A:SER284 3.3 72.5 1.0 CB A:SER284 3.3 87.2 1.0 NH2 A:ARG286 3.4 0.2 1.0 CA A:SER284 3.7 77.5 1.0 CZ A:ARG286 3.7 0.2 1.0 NE A:ARG286 3.9 0.4 1.0 O A:SER284 3.9 88.2 1.0 C A:SER284 4.0 83.7 1.0 C A:SER283 4.4 67.8 1.0 CG A:ARG286 4.5 0.4 1.0 NH1 A:ARG286 4.5 0.8 1.0 OG A:SER284 4.5 91.6 1.0 OG A:SER283 4.7 80.2 1.0 CA A:SER283 4.7 76.5 1.0 CD A:ARG286 4.8 0.6 1.0 N A:ARG285 4.9 81.0 1.0

Chlorine binding site 2 out of 4 in the Aurora-A in Complex with Shape-Diverse Fragment 56


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 56 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:79.3 occ:1.00 N A:ARG286 2.9 0.1 1.0 NH2 A:ARG255 3.4 54.1 1.0 CA A:ARG285 3.5 83.1 1.0 N A:THR287 3.6 0.3 1.0 C A:ARG285 3.7 95.0 1.0 CG A:ARG285 3.7 73.7 1.0 OG1 A:THR287 3.8 98.2 1.0 CA A:ARG286 3.9 0.3 1.0 CB A:ARG286 4.0 0.5 1.0 O A:SER284 4.1 88.2 1.0 CB A:ARG285 4.1 76.2 1.0 NH1 A:ARG255 4.2 60.2 1.0 C A:ARG286 4.2 0.5 1.0 CZ A:ARG255 4.2 56.2 1.0 CB A:THR287 4.3 91.4 1.0 CZ3 A:TRP277 4.4 64.8 1.0 CG A:ARG286 4.5 0.4 1.0 CA A:THR287 4.5 98.8 1.0 N A:ARG285 4.7 81.0 1.0 C A:SER284 4.8 83.7 1.0 CE3 A:TRP277 4.9 61.0 1.0 CD A:ARG285 4.9 75.6 1.0 O A:ARG285 4.9 0.6 1.0

Chlorine binding site 3 out of 4 in the Aurora-A in Complex with Shape-Diverse Fragment 56


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 56 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl506 b:95.9 occ:1.00 N A:ARG375 3.3 57.2 1.0 CG A:MET373 3.5 68.1 1.0 N A:LEU374 3.6 53.0 1.0 CB A:ARG375 3.8 63.2 1.0 CB A:LEU374 3.9 55.3 1.0 CB A:MET373 4.0 60.7 1.0 CA A:LEU374 4.1 53.8 1.0 C A:LEU374 4.1 54.1 1.0 CA A:ARG375 4.1 54.8 1.0 C A:MET373 4.4 60.1 1.0 CA A:MET373 4.6 56.5 1.0 OG A:SER245 5.0 84.7 1.0

Chlorine binding site 4 out of 4 in the Aurora-A in Complex with Shape-Diverse Fragment 56


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 56 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:0.4 occ:1.00 O A:HOH661 2.1 72.1 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