Chlorine in PDB 6hjj: Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand

All present enzymatic activity of Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand:
2.7.11.1;

The structure of Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand, PDB code: 6hjj 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)	71.04 / 2.13
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.027, 82.027, 172.609, 90.00, 90.00, 120.00
R / Rfree (%)	20.9 / 26.9

The structure of Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand (pdb code 6hjj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand, PDB code: 6hjj:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:78.9 occ:1.00 OE2 A:GLU345 3.6 54.9 1.0 NH1 A:ARG343 3.9 50.8 1.0 CL A:CL503 4.0 66.8 1.0 CL A:CL504 4.1 97.3 1.0 O A:HOH630 4.2 45.4 1.0 OE1 A:GLU345 4.2 52.8 1.0 CD A:GLU345 4.3 49.8 1.0 O A:HOH666 5.0 56.9 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:66.8 occ:1.00 NH2 A:ARG343 3.5 50.7 1.0 NH1 A:ARG343 3.8 50.8 1.0 CL A:CL504 3.8 97.3 1.0 CL A:CL502 4.0 78.9 1.0 CZ A:ARG343 4.1 58.6 1.0 NZ A:LYS339 5.0 89.2 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Aurora-A L210C Catalytic Domain in Complex with ASDO6 Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:97.3 occ:1.00 CL A:CL503 3.8 66.8 1.0 CL A:CL502 4.1 78.9 1.0 NH1 A:ARG343 4.4 50.8 1.0

C.A.Ocasio, A.A.Warkentin, P.J.Mcintyre, K.J.Barkovich, C.Vesely, J.Spencer, K.M.Shokat, R.Bayliss. Type II Kinase Inhibitors Targeting Cys-Gatekeeper Kinases Display Orthogonality with Wild Type and Ala/Gly-Gatekeeper Kinases. Acs Chem. Biol. V. 13 2956 2018.
ISSN: ESSN 1554-8937
PubMed: 30239186
DOI: 10.1021/ACSCHEMBIO.8B00592