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Chlorine in PDB 5os1: 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: 5os1 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) 71.07 / 1.90
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 82.060, 82.060, 175.690, 90.00, 90.00, 120.00
R / Rfree (%) 20.1 / 25

Other elements in 5os1:

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 5os1). 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: 5os1:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5os1

Go back to Chlorine Binding Sites List in 5os1
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:Cl404

b:76.1
occ:0.42
N A:SER284 3.4 67.4 1.0
CB A:SER284 3.6 70.8 1.0
O A:HOH583 3.7 59.2 1.0
CA A:SER284 3.9 68.6 1.0
O A:HOH556 4.0 63.8 1.0
OG A:SER283 4.1 62.2 1.0
OG A:SER284 4.1 72.5 1.0
C A:SER284 4.3 68.5 1.0
O A:HOH529 4.3 53.5 1.0
O A:SER284 4.4 66.5 1.0
C A:SER283 4.4 65.3 1.0
CA A:SER283 4.6 64.2 1.0
N A:ARG285 5.0 71.3 1.0
CB A:SER283 5.0 61.8 1.0

Chlorine binding site 2 out of 3 in 5os1

Go back to Chlorine Binding Sites List in 5os1
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:Cl405

b:68.0
occ:1.00
O A:HOH529 3.1 53.5 1.0
N A:ARG286 3.2 78.9 1.0
OG1 A:THR287 3.5 78.5 1.0
NH2 A:ARG255 3.6 47.0 1.0
N A:THR287 3.8 79.5 1.0
CA A:ARG285 3.8 72.8 1.0
CG A:ARG285 4.0 70.5 1.0
C A:ARG285 4.0 77.4 1.0
CB A:THR287 4.1 77.5 1.0
CA A:ARG286 4.1 82.8 1.0
CZ3 A:TRP277 4.3 50.8 1.0
C A:ARG286 4.3 82.6 1.0
O A:HOH583 4.3 59.2 1.0
O A:SER284 4.3 66.5 1.0
CB A:ARG286 4.4 84.1 1.0
CB A:ARG285 4.4 71.4 1.0
NH1 A:ARG255 4.4 47.9 1.0
CZ A:ARG255 4.5 46.4 1.0
CA A:THR287 4.5 78.9 1.0
CE3 A:TRP277 4.8 48.9 1.0
N A:ARG285 4.9 71.3 1.0
CE1 A:HIS176 4.9 60.0 1.0

Chlorine binding site 3 out of 3 in 5os1

Go back to Chlorine Binding Sites List in 5os1
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:Cl406

b:79.9
occ:1.00
N A:ARG375 3.1 50.4 1.0
N A:LEU374 3.5 47.6 1.0
CB A:ARG375 3.7 57.4 1.0
C A:LEU374 3.9 47.4 1.0
CB A:LEU374 3.9 45.8 1.0
CA A:ARG375 3.9 53.3 1.0
CA A:LEU374 4.0 46.1 1.0
CB A:MET373 4.1 52.1 1.0
C A:MET373 4.4 47.2 1.0
CE A:MET373 4.6 69.3 1.0
OG A:SER245 4.7 49.8 1.0
SD A:MET373 4.8 89.9 1.0
CA A:MET373 4.8 48.7 1.0
O A:HOH537 4.8 60.8 1.0
O A:LEU374 5.0 46.4 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: Sat Jul 12 06:55:57 2025

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