Chlorine in PDB 8c14: Aurora A Kinase in Complex with TPX2-Inhibitor 9

Enzymatic activity of Aurora A Kinase in Complex with TPX2-Inhibitor 9

All present enzymatic activity of Aurora A Kinase in Complex with TPX2-Inhibitor 9:
2.7.11.1;

Protein crystallography data

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 9, PDB code: 8c14 was solved by G.Fischer, M.Rocaboy, B.Blaszczyk, T.Moschetti, X.Wang, D.E.Scott, A.G.Coyne, C.Dagostin, T.Rooney, A.Bayly, J.Feng, A.Asteian, A.Alcaide-Lopez, S.Stockwell, J.Skidmore, A.R.Venkitaraman, C.Abell, T.L.Blundell, M.Hyvonen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 69.90 / 1.93
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 81.038, 81.038, 138.181, 90, 90, 90
R / Rfree (%) 18.1 / 19.4

Other elements in 8c14:

The structure of Aurora A Kinase in Complex with TPX2-Inhibitor 9 also contains other interesting chemical elements:

Magnesium (Mg) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Aurora A Kinase in Complex with TPX2-Inhibitor 9 (pdb code 8c14). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Aurora A Kinase in Complex with TPX2-Inhibitor 9, PDB code: 8c14:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 8c14

Go back to Chlorine Binding Sites List in 8c14
Chlorine binding site 1 out of 7 in the Aurora A Kinase in Complex with TPX2-Inhibitor 9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aurora A Kinase in Complex with TPX2-Inhibitor 9 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:106.0
occ:1.00
 NH2 A:ARG220 3.3 76.5 1.0
CE A:LYS224 3.6 88.2 1.0
NZ A:LYS224 4.1 91.0 1.0
CZ A:ARG220 4.4 96.1 1.0
NE A:ARG220 4.8 84.8 1.0
CD A:LYS224 4.8 79.5 1.0

Chlorine binding site 2 out of 7 in 8c14

Go back to Chlorine Binding Sites List in 8c14
Chlorine binding site 2 out of 7 in the Aurora A Kinase in Complex with TPX2-Inhibitor 9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Aurora A Kinase in Complex with TPX2-Inhibitor 9 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:77.0
occ:1.00
 N A:HIS280 3.3 43.8 1.0
ND1 A:HIS280 3.6 53.4 1.0
O A:HOH651 3.6 73.0 1.0
NE A:ARG180 3.6 70.8 1.0
O A:HOH663 3.7 71.0 1.0
CD A:ARG180 3.8 56.2 1.0
CA A:VAL279 3.9 37.3 1.0
CB A:HIS280 4.0 46.3 1.0
CB A:VAL279 4.1 41.2 1.0
C A:VAL279 4.1 45.2 1.0
CA A:HIS280 4.2 44.5 1.0
CG A:HIS280 4.3 50.9 1.0
CG1 A:VAL279 4.4 41.9 1.0
CG A:ARG180 4.4 42.5 1.0
O A:HIS280 4.6 44.6 1.0
CE1 A:HIS280 4.7 53.3 1.0
CZ A:ARG180 4.7 83.7 1.0
O A:HOH582 4.8 75.0 1.0
C A:HIS280 5.0 46.8 1.0

Chlorine binding site 3 out of 7 in 8c14

Go back to Chlorine Binding Sites List in 8c14
Chlorine binding site 3 out of 7 in the Aurora A Kinase in Complex with TPX2-Inhibitor 9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Aurora A Kinase in Complex with TPX2-Inhibitor 9 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:111.0
occ:1.00
 NH1 A:ARG343 3.0 20.2 0.5
NZ A:LYS339 3.3 38.9 1.0
OE2 A:GLU345 3.7 44.9 1.0
CE A:LYS339 3.8 32.5 1.0
O A:HOH504 3.9 75.2 1.0
OE1 A:GLU345 4.1 48.4 1.0
CZ A:ARG343 4.2 39.5 0.5
CD A:GLU345 4.3 57.3 1.0
CD A:LYS339 4.5 31.3 1.0
NH2 A:ARG343 4.9 25.1 0.5

Chlorine binding site 4 out of 7 in 8c14

Go back to Chlorine Binding Sites List in 8c14
Chlorine binding site 4 out of 7 in the Aurora A Kinase in Complex with TPX2-Inhibitor 9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Aurora A Kinase in Complex with TPX2-Inhibitor 9 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:91.0
occ:1.00
 O A:HOH539 3.4 46.8 1.0
NH1 A:ARG357 3.8 44.3 1.0
NH2 A:ARG357 3.9 36.2 1.0
OD1 A:ASP350 4.0 53.0 1.0
CZ A:ARG357 4.2 45.0 1.0
O A:HOH689 4.8 61.0 1.0
CG A:ASP350 4.9 53.0 1.0

Chlorine binding site 5 out of 7 in 8c14

Go back to Chlorine Binding Sites List in 8c14
Chlorine binding site 5 out of 7 in the Aurora A Kinase in Complex with TPX2-Inhibitor 9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Aurora A Kinase in Complex with TPX2-Inhibitor 9 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl409

b:80.2
occ:1.00
 O A:GLY173 3.4 35.8 1.0
C A:GLY173 4.2 36.3 1.0
NE2 A:HIS176 4.2 53.4 1.0
O A:ALA172 4.3 33.6 1.0
CA A:GLY173 4.4 31.0 1.0
CE1 A:HIS176 5.0 52.9 1.0

Chlorine binding site 6 out of 7 in 8c14

Go back to Chlorine Binding Sites List in 8c14
Chlorine binding site 6 out of 7 in the Aurora A Kinase in Complex with TPX2-Inhibitor 9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Aurora A Kinase in Complex with TPX2-Inhibitor 9 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl410

b:129.9
occ:1.00
 NH1 A:ARG343 3.7 35.1 0.5
OG A:SER342 4.0 49.1 1.0
O A:HOH503 4.1 55.3 1.0
CG A:ARG343 4.1 31.5 0.5
CB A:SER342 4.3 34.5 1.0
CD A:ARG343 4.5 29.6 0.5
CG A:ARG343 4.5 32.9 0.5
O A:SER342 4.6 34.6 1.0
O A:HOH687 4.7 67.1 1.0
C A:SER342 4.8 33.0 1.0
CZ A:ARG343 4.9 49.7 0.5

Chlorine binding site 7 out of 7 in 8c14

Go back to Chlorine Binding Sites List in 8c14
Chlorine binding site 7 out of 7 in the Aurora A Kinase in Complex with TPX2-Inhibitor 9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Aurora A Kinase in Complex with TPX2-Inhibitor 9 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl424

b:44.5
occ:1.00
 CL A:T0L424 0.0 44.5 1.0
C7 A:T0L424 1.7 38.4 1.0
C8 A:T0L424 2.7 34.5 1.0
C6 A:T0L424 2.7 37.2 1.0
C10 A:T0L424 2.9 38.4 1.0
CD2 A:TYR199 3.6 45.3 1.0
N A:T0L424 3.6 41.6 1.0
C2 A:GOL423 3.7 87.9 1.0
CG1 A:VAL206 3.9 29.9 1.0
CG A:TYR199 3.9 43.1 1.0
CG2 A:VAL182 3.9 37.6 1.0
C9 A:T0L424 4.0 34.3 1.0
C5 A:T0L424 4.0 35.7 1.0
O2 A:GOL423 4.0 91.1 1.0
CB A:TYR199 4.1 37.9 1.0
C3 A:GOL423 4.2 85.9 1.0
CE2 A:TYR199 4.2 47.4 1.0
C4 A:T0L424 4.5 34.6 1.0
CG1 A:VAL182 4.5 38.2 1.0
CD1 A:LEU208 4.5 34.8 1.0
CB A:VAL182 4.6 37.6 1.0
C1 A:GOL423 4.8 88.5 1.0
CD1 A:TYR199 4.8 45.8 1.0
O1 A:GOL423 4.9 88.5 1.0
CG A:LEU178 4.9 31.6 1.0
CD2 A:LEU178 4.9 35.0 1.0

Reference:

S.Stockwell, D.Scott, G.Fischer, E.Guarino Almeida, T.Rooney, J.Feng, T.Moschetti, C.Dagostin, A.Alcaide-Lopez, M.Rocaboy, R.Srinivasan, A.Asteian, E.Alza, B.Blaszczyk, X.Wang, M.Rossmann, T.Perrior, T.L.Blundell, D.R.Spring, G.Mckenzie, C.Abell, J.Skidmore, A.Venkitaraman, M.Hyvonen. Selective Inhibitors of the Aurora A-TPX2 Protein-Protein Interaction Exhibit in Vivo Efficacy As Targeted Anti-Mitotic Agent To Be Published.
Page generated: Tue Jul 30 07:36:21 2024

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