Chlorine in PDB 6r4c: Aurora-A in Complex with Shape-Diverse Fragment 57

All present enzymatic activity of Aurora-A in Complex with Shape-Diverse Fragment 57:
2.7.11.1;

The structure of Aurora-A in Complex with Shape-Diverse Fragment 57, PDB code: 6r4c 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)	29.89 / 2.04
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.586, 81.586, 175.625, 90.00, 90.00, 120.00
R / Rfree (%)	18.6 / 22.6

The structure of Aurora-A in Complex with Shape-Diverse Fragment 57 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 57 (pdb code 6r4c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Aurora-A in Complex with Shape-Diverse Fragment 57, PDB code: 6r4c:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Aurora-A in Complex with Shape-Diverse Fragment 57


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 57 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:64.8 occ:0.50 N A:SER284 3.1 55.1 1.0 CB A:SER284 3.3 60.6 1.0 NE A:ARG286 3.7 76.0 1.0 CA A:SER284 3.7 55.0 1.0 NH2 A:ARG286 4.0 72.8 1.0 O A:HOH666 4.0 59.2 1.0 CZ A:ARG286 4.1 75.0 1.0 OG A:SER283 4.1 57.5 1.0 C A:SER284 4.2 61.0 1.0 C A:SER283 4.2 59.3 1.0 O A:SER284 4.2 59.4 1.0 CA A:SER283 4.3 59.3 1.0 CD A:ARG286 4.5 75.3 1.0 OG A:SER284 4.6 68.4 1.0 CG A:ARG286 4.6 75.4 1.0 CB A:SER283 4.8 54.6 1.0

Chlorine binding site 2 out of 3 in the Aurora-A in Complex with Shape-Diverse Fragment 57


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 57 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:62.2 occ:1.00 N A:ARG286 3.1 65.4 1.0 NH2 A:ARG255 3.4 37.6 1.0 OG1 A:THR287 3.5 67.6 1.0 N A:THR287 3.6 69.9 1.0 CA A:ARG285 3.7 58.1 1.0 C A:ARG285 3.9 67.5 1.0 CB A:THR287 4.0 65.8 1.0 CA A:ARG286 4.0 71.1 1.0 CG A:ARG285 4.0 55.7 1.0 O A:SER284 4.2 59.4 1.0 NH1 A:ARG255 4.2 43.5 1.0 C A:ARG286 4.2 76.5 1.0 CB A:ARG286 4.2 72.0 1.0 CZ A:ARG255 4.3 46.2 1.0 CB A:ARG285 4.4 54.9 1.0 CZ3 A:TRP277 4.4 51.4 1.0 CA A:THR287 4.4 67.8 1.0 CG A:ARG286 4.8 75.4 1.0 N A:ARG285 4.8 59.5 1.0 CE3 A:TRP277 4.9 43.8 1.0 C A:SER284 4.9 61.0 1.0

Chlorine binding site 3 out of 3 in the Aurora-A in Complex with Shape-Diverse Fragment 57


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 57 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl506 b:81.5 occ:1.00 N A:ARG375 3.3 47.1 1.0 CG A:MET373 3.4 61.8 1.0 N A:LEU374 3.6 44.4 1.0 CB A:ARG375 3.9 52.3 1.0 CB A:MET373 3.9 57.3 1.0 CB A:LEU374 4.0 46.0 1.0 CA A:LEU374 4.1 46.3 1.0 C A:LEU374 4.2 40.8 1.0 CA A:ARG375 4.2 47.9 1.0 C A:MET373 4.3 51.9 1.0 CA A:MET373 4.5 48.9 1.0 O A:HOH615 4.9 50.9 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