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Chlorine in PDB 5ort: 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: 5ort 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) 41.22 / 2.56
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 82.440, 82.440, 176.180, 90.00, 90.00, 120.00
R / Rfree (%) 20.4 / 27.5

Other elements in 5ort:

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 5ort). 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: 5ort:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5ort

Go back to Chlorine Binding Sites List in 5ort
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:79.5
occ:1.00
 N A:LEU374 3.0 50.2 1.0
N A:ARG375 3.0 52.1 1.0
CA A:LEU374 3.4 47.6 1.0
CB A:LEU374 3.5 48.5 1.0
C A:LEU374 3.6 48.5 1.0
CB A:MET373 3.8 57.0 1.0
C A:MET373 3.9 51.3 1.0
CB A:ARG375 4.0 46.0 1.0
CA A:ARG375 4.0 50.0 1.0
SD A:MET373 4.1 83.5 1.0
CA A:MET373 4.3 50.4 1.0
CG A:MET373 4.3 64.7 1.0
CG A:LEU374 4.7 43.9 1.0
O A:LEU374 4.7 47.5 1.0
O A:MET373 4.8 50.2 1.0

Chlorine binding site 2 out of 4 in 5ort

Go back to Chlorine Binding Sites List in 5ort
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:97.7
occ:1.00
 CD1 A:PHE157 4.3 43.2 1.0
CG A:PHE157 4.6 49.2 1.0
CE1 A:PHE157 4.6 51.8 1.0
OG A:SER155 4.9 56.5 1.0
CB A:PHE157 4.9 48.6 1.0

Chlorine binding site 3 out of 4 in 5ort

Go back to Chlorine Binding Sites List in 5ort
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:76.2
occ:1.00
 CL1 A:A5Z406 0.0 76.2 1.0
C10 A:A5Z406 1.7 63.1 1.0
C9 A:A5Z406 2.7 66.1 1.0
C5 A:A5Z406 2.7 67.1 1.0
C2 A:A5Z406 3.0 72.5 1.0
ND1 A:HIS201 3.2 64.0 1.0
C4 A:A5Z406 3.2 81.9 1.0
C3 A:A5Z406 3.2 75.8 1.0
CE1 A:HIS201 3.4 60.5 1.0
CG A:HIS201 3.5 63.0 1.0
NE2 A:HIS201 3.8 53.2 1.0
CD2 A:HIS201 3.9 54.6 1.0
C8 A:A5Z406 4.0 66.4 1.0
C6 A:A5Z406 4.0 67.3 1.0
CE2 A:TYR199 4.1 63.6 1.0
N A:A5Z406 4.1 70.0 1.0
CB A:HIS201 4.1 51.9 1.0
C1 A:A5Z406 4.3 70.8 1.0
O1 A:A5Z406 4.3 76.4 1.0
CG2 A:VAL206 4.4 42.7 1.0
C7 A:A5Z406 4.5 61.0 1.0
CD2 A:TYR199 4.6 58.3 1.0
O A:A5Z406 4.7 66.6 1.0
CG1 A:VAL206 4.8 41.9 1.0

Chlorine binding site 4 out of 4 in 5ort

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

b:69.3
occ:1.00
 CL A:A5Z406 0.0 69.3 1.0
C6 A:A5Z406 1.7 67.3 1.0
C7 A:A5Z406 2.7 61.0 1.0
C5 A:A5Z406 2.7 67.1 1.0
N A:A5Z406 2.9 70.0 1.0
C2 A:A5Z406 3.0 72.5 1.0
O A:GLU175 3.3 48.4 1.0
NH1 A:ARG179 3.4 0.7 1.0
CZ A:ARG179 3.8 88.4 1.0
CB A:GLU175 3.9 48.2 1.0
CA A:GLU175 4.0 48.7 1.0
O A:A5Z406 4.0 66.6 1.0
C8 A:A5Z406 4.0 66.4 1.0
C10 A:A5Z406 4.0 63.1 1.0
C A:GLU175 4.0 49.7 1.0
C3 A:A5Z406 4.1 75.8 1.0
NE A:ARG179 4.2 71.6 1.0
CB A:LEU178 4.2 45.3 1.0
NH2 A:ARG179 4.3 94.2 1.0
CG A:GLU175 4.4 52.4 1.0
CD A:ARG179 4.4 70.3 1.0
C9 A:A5Z406 4.5 66.1 1.0
CD2 A:LEU178 4.5 48.9 1.0
C1 A:A5Z406 4.5 70.8 1.0
N A:ARG179 4.5 55.3 1.0
CG A:LEU178 4.6 51.3 1.0
CB A:ARG179 4.8 60.7 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 14:42:51 2024

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