Chlorine in PDB 5orv: Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment

All present enzymatic activity of Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment:
2.7.11.1;

The structure of Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment, PDB code: 5orv was solved by P.J.Mcintyre, P.M.Collins, F.Von Delft, R.Bayliss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.58 / 1.88
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.660, 81.660, 175.150, 90.00, 90.00, 120.00
R / Rfree (%)	21.1 / 26.8

The structure of Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment (pdb code 5orv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment, PDB code: 5orv:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment


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 Kinase in Complex with An Allosterically Binding Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:70.9 occ:0.41 N A:SER284 3.0 59.4 1.0 CB A:SER284 3.4 66.4 1.0 OG A:SER284 3.7 66.8 1.0 CA A:SER284 3.7 63.1 1.0 OG A:SER283 4.0 65.5 1.0 C A:SER283 4.1 61.0 1.0 C A:SER284 4.2 66.6 1.0 O A:SER284 4.2 67.8 1.0 CA A:SER283 4.3 61.7 1.0 CB A:SER283 4.8 59.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment


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 Kinase in Complex with An Allosterically Binding Fragment within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:68.1 occ:1.00 N A:ARG286 3.1 85.5 1.0 NH2 A:ARG255 3.5 49.7 1.0 OG1 A:THR287 3.6 78.5 1.0 N A:THR287 3.7 87.0 1.0 CA A:ARG285 3.8 72.5 1.0 C A:ARG285 4.0 79.5 1.0 CA A:ARG286 4.0 89.9 1.0 O A:SER284 4.1 67.8 1.0 CG A:ARG285 4.1 73.7 1.0 CB A:ARG286 4.1 90.0 1.0 NH1 A:ARG255 4.3 52.7 1.0 CZ3 A:TRP277 4.3 55.7 1.0 CB A:THR287 4.3 79.5 1.0 C A:ARG286 4.3 90.5 1.0 CZ A:ARG255 4.4 52.2 1.0 CB A:ARG285 4.5 71.7 1.0 CA A:THR287 4.6 84.1 1.0 CE3 A:TRP277 4.7 50.0 1.0 NH2 A:ARG180 4.8 0.0 1.0 N A:ARG285 4.9 67.7 1.0 C A:SER284 4.9 66.6 1.0

P.J.Mcintyre, P.M.Collins, L.Vrzal, K.Birchall, L.H.Arnold, C.Mpamhanga, P.J.Coombs, S.G.Burgess, M.W.Richards, A.Winter, V.Veverka, F.V.Delft, A.Merritt, R.Bayliss. Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. Acs Chem. Biol. V. 12 2906 2017.
ISSN: ESSN 1554-8937
PubMed: 29045126
DOI: 10.1021/ACSCHEMBIO.7B00537