Chlorine in PDB 5os5: Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment

Enzymatic activity of 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;

Protein crystallography data

The structure of Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment, PDB code: 5os5 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) 66.07 / 1.74
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 82.370, 82.370, 175.310, 90.00, 90.00, 120.00
R / Rfree (%) 19.7 / 23.6

Other elements in 5os5:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment (pdb code 5os5). 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 Kinase in Complex with An Allosterically Binding Fragment, PDB code: 5os5:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5os5

Go back to Chlorine Binding Sites List in 5os5
Chlorine binding site 1 out of 3 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:Cl405

b:58.0
occ:1.00
 O A:HOH588 2.9 51.2 1.0
N A:HIS366 3.1 43.7 1.0
CA A:LYS365 3.7 43.7 1.0
CB A:HIS366 3.8 47.4 1.0
CD A:LYS365 3.9 53.5 1.0
C A:LYS365 3.9 41.6 1.0
CA A:HIS366 4.1 41.9 1.0
CB A:LYS365 4.3 44.5 1.0
O A:LEU364 4.5 42.7 1.0
O A:HOH538 4.6 43.4 1.0
CG A:LYS365 4.7 47.5 1.0
N A:ASN367 4.8 45.5 1.0
CG2 A:VAL344 4.9 42.4 1.0
N A:LYS365 4.9 41.7 1.0
NZ A:LYS365 4.9 74.4 1.0

Chlorine binding site 2 out of 3 in 5os5

Go back to Chlorine Binding Sites List in 5os5
Chlorine binding site 2 out of 3 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:Cl406

b:68.1
occ:1.00
 O A:HOH608 2.4 52.5 1.0
NE1 A:TRP277 4.1 47.1 1.0
OD1 A:ASP256 4.2 38.5 1.0
CD1 A:LEU296 4.3 48.1 1.0
CE2 A:TRP277 4.3 46.7 1.0
CD1 A:TRP277 4.6 44.8 1.0
CZ2 A:TRP277 4.6 52.6 1.0
O A:THR292 4.7 50.0 1.0
CD2 A:LEU296 4.7 55.0 1.0
CD2 A:TRP277 4.8 45.8 1.0
CG A:ASP256 4.8 44.1 1.0
CG A:LEU296 4.9 47.2 1.0
O A:HOH521 4.9 38.5 1.0
CG A:TRP277 5.0 40.9 1.0

Chlorine binding site 3 out of 3 in 5os5

Go back to Chlorine Binding Sites List in 5os5
Chlorine binding site 3 out of 3 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 3 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:Cl407

b:89.0
occ:1.00
 O A:HOH553 3.5 47.9 1.0
O A:PRO214 4.2 43.1 1.0
NH2 A:ARG137 4.5 44.3 1.0
O A:HOH535 4.6 41.5 1.0
C A:LEU215 4.7 46.0 1.0
O A:LEU215 4.8 42.3 1.0
N A:GLY216 4.8 43.0 1.0
NE A:ARG220 4.9 69.0 1.0
CA A:LEU215 5.0 44.3 1.0
CA A:GLY216 5.0 40.4 1.0

Reference:

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
Page generated: Fri Jul 26 14:45:51 2024

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