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Chlorine in PDB 5osd: 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: 5osd 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) 70.97 / 1.99
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 81.950, 81.950, 175.350, 90.00, 90.00, 120.00
R / Rfree (%) 19.6 / 24

Other elements in 5osd:

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 5osd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Aurora-A Kinase in Complex with An Allosterically Binding Fragment, PDB code: 5osd:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5osd

Go back to Chlorine Binding Sites List in 5osd
Chlorine binding site 1 out of 4 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:0.0
occ:1.00
 CL1 A:A9B404 0.0 0.0 1.0
C3 A:A9B404 1.7 62.4 1.0
C4 A:A9B404 2.7 80.1 1.0
C2 A:A9B404 2.7 55.6 1.0
CE1 A:PHE133 3.3 51.3 1.0
CZ A:PHE133 3.5 51.5 1.0
CG A:GLU152 3.5 60.8 1.0
CD2 A:LEU159 3.7 56.2 1.0
CZ2 A:TRP128 3.7 70.3 1.0
CB A:GLU152 3.8 50.2 1.0
CH2 A:TRP128 3.8 71.3 1.0
CE2 A:TRP128 3.9 66.9 1.0
C1 A:A9B404 4.0 73.7 1.0
C5 A:A9B404 4.0 83.3 1.0
CZ3 A:TRP128 4.1 71.3 1.0
CD2 A:TRP128 4.1 70.2 1.0
CE3 A:TRP128 4.2 72.9 1.0
NE1 A:TRP128 4.5 67.2 1.0
C6 A:A9B404 4.5 85.8 1.0
CD1 A:PHE133 4.6 43.0 1.0
CG2 A:ILE209 4.6 39.2 1.0
CD1 A:ILE209 4.7 52.0 1.0
CD A:GLU152 4.8 68.1 1.0
CE2 A:PHE133 4.8 51.2 1.0
CG A:TRP128 4.9 64.5 1.0

Chlorine binding site 2 out of 4 in 5osd

Go back to Chlorine Binding Sites List in 5osd
Chlorine binding site 2 out of 4 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:73.3
occ:1.00
 OD1 A:ASP256 4.0 45.7 1.0
CD2 A:LEU289 4.2 69.2 1.0
CE2 A:TRP277 4.2 55.5 1.0
NE1 A:TRP277 4.2 57.4 1.0
CZ2 A:TRP277 4.4 61.0 1.0
CD2 A:LEU296 4.4 64.2 1.0
CD1 A:LEU296 4.5 56.6 1.0
CG A:ASP256 4.6 53.3 1.0
CD2 A:TRP277 4.7 53.0 1.0
CD1 A:TRP277 4.7 58.1 1.0
O A:THR292 4.9 50.6 1.0
CG A:TRP277 4.9 49.9 1.0
CG A:LEU296 5.0 55.5 1.0

Chlorine binding site 3 out of 4 in 5osd

Go back to Chlorine Binding Sites List in 5osd
Chlorine binding site 3 out of 4 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:Cl406

b:94.7
occ:1.00
 CZ3 A:TRP128 3.9 71.3 1.0
CE3 A:TRP128 4.0 72.9 1.0
CB A:ARG126 4.2 87.2 1.0
OD2 A:ASP132 4.3 59.0 1.0
CH2 A:TRP128 4.5 71.3 1.0
O A:GLN127 4.5 85.9 1.0
CD2 A:TRP128 4.7 70.2 1.0
CG A:ASP132 4.7 57.8 1.0
OD1 A:ASP132 4.8 54.0 1.0
C A:GLN127 5.0 75.5 1.0
N A:GLN127 5.0 86.0 1.0

Chlorine binding site 4 out of 4 in 5osd

Go back to Chlorine Binding Sites List in 5osd
Chlorine binding site 4 out of 4 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 4 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:84.3
occ:1.00
 N A:ARG286 3.2 0.6 1.0
OG1 A:THR287 3.4 0.1 1.0
NH2 A:ARG255 3.6 50.9 1.0
CA A:ARG285 3.7 95.7 1.0
N A:THR287 3.7 0.3 1.0
C A:ARG285 3.9 0.6 1.0
CG A:ARG285 4.0 78.0 1.0
O A:SER284 4.0 84.4 1.0
CB A:THR287 4.1 0.4 1.0
CA A:ARG286 4.1 0.5 1.0
NH1 A:ARG255 4.2 62.0 1.0
CZ3 A:TRP277 4.3 54.6 1.0
CB A:ARG285 4.3 87.7 1.0
C A:ARG286 4.3 0.1 1.0
CZ A:ARG255 4.4 57.2 1.0
CB A:ARG286 4.5 96.1 1.0
CA A:THR287 4.6 0.7 1.0
NH1 A:ARG180 4.7 0.2 1.0
N A:ARG285 4.7 93.7 1.0
CE3 A:TRP277 4.8 59.7 1.0
C A:SER284 4.8 83.0 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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