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Chlorine in PDB 3h10: Aurora A Inhibitor Complex

Enzymatic activity of Aurora A Inhibitor Complex

All present enzymatic activity of Aurora A Inhibitor Complex:
2.7.11.1;

Protein crystallography data

The structure of Aurora A Inhibitor Complex, PDB code: 3h10 was solved by C.Wiesmann, M.H.Ultsch, A.G.Cochran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 87.751, 88.980, 122.479, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 24

Other elements in 3h10:

The structure of Aurora A Inhibitor Complex also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Aurora A Inhibitor Complex (pdb code 3h10). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Aurora A Inhibitor Complex, PDB code: 3h10:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 3h10

Go back to Chlorine Binding Sites List in 3h10
Chlorine binding site 1 out of 3 in the Aurora A Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aurora A Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:33.5
occ:1.00
CL1 A:97B1 0.0 33.5 1.0
C6 A:97B1 1.8 25.5 1.0
C5 A:97B1 2.7 24.2 1.0
C1 A:97B1 2.7 25.6 1.0
O A:LYS141 3.6 44.6 1.0
C A:LYS141 3.8 47.0 1.0
CG2 A:VAL147 3.8 36.2 1.0
CG2 A:VAL279 3.9 41.8 1.0
N A:GLY142 3.9 36.8 1.0
C A:GLY140 4.0 42.3 1.0
O A:HOH395 4.0 42.7 1.0
C4 A:97B1 4.0 27.2 1.0
C2 A:97B1 4.0 27.4 1.0
CA A:GLY142 4.1 38.4 1.0
O A:GLY140 4.1 39.5 1.0
NZ A:LYS162 4.2 34.4 1.0
CA A:GLY140 4.2 39.5 1.0
N A:LYS141 4.2 42.4 1.0
CG1 A:VAL279 4.3 47.7 1.0
CB A:VAL147 4.4 34.7 1.0
C3 A:97B1 4.5 24.9 1.0
CA A:LYS141 4.6 47.7 1.0
CB A:VAL279 4.6 43.2 1.0
N A:GLY140 4.9 38.2 1.0
O A:HOH40 5.0 29.6 1.0

Chlorine binding site 2 out of 3 in 3h10

Go back to Chlorine Binding Sites List in 3h10
Chlorine binding site 2 out of 3 in the Aurora A Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Aurora A Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2

b:44.2
occ:1.00
CL1 B:97B2 0.0 44.2 1.0
C6 B:97B2 1.8 37.2 1.0
C1 B:97B2 2.7 35.9 1.0
C5 B:97B2 2.7 37.5 1.0
O B:LYS141 3.5 52.0 1.0
CG2 B:VAL147 3.7 29.3 1.0
C B:LYS141 3.8 53.5 1.0
CG2 B:VAL279 3.9 50.9 1.0
C B:GLY140 3.9 43.4 1.0
N B:GLY142 4.0 47.5 1.0
C4 B:97B2 4.0 35.9 1.0
C2 B:97B2 4.0 39.0 1.0
O B:GLY140 4.1 41.6 1.0
CA B:GLY140 4.2 44.2 1.0
CA B:GLY142 4.2 46.4 1.0
N B:LYS141 4.2 45.3 1.0
O B:HOH88 4.2 53.7 1.0
NZ B:LYS162 4.3 39.9 1.0
CG1 B:VAL279 4.4 55.8 1.0
CB B:VAL147 4.5 33.7 1.0
C3 B:97B2 4.5 34.2 1.0
CA B:LYS141 4.6 51.7 1.0
CB B:VAL279 4.7 52.5 1.0
N B:GLY140 5.0 42.4 1.0
O B:HOH22 5.0 42.8 1.0

Chlorine binding site 3 out of 3 in 3h10

Go back to Chlorine Binding Sites List in 3h10
Chlorine binding site 3 out of 3 in the Aurora A Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Aurora A Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl3

b:43.5
occ:1.00
CL1 D:97B3 0.0 43.5 1.0
C6 D:97B3 1.8 38.9 1.0
C1 D:97B3 2.7 35.2 1.0
C5 D:97B3 2.8 37.8 1.0
O D:LYS141 3.3 42.0 1.0
CG2 D:VAL279 3.5 45.0 1.0
C D:LYS141 3.7 45.0 1.0
C D:GLY140 3.8 39.2 1.0
O D:GLY140 3.8 34.4 1.0
CG2 D:VAL147 4.0 28.8 1.0
C2 D:97B3 4.0 35.1 1.0
N D:LYS141 4.1 39.1 1.0
CG1 D:VAL279 4.1 52.8 1.0
C4 D:97B3 4.1 33.3 1.0
N D:GLY142 4.1 41.8 1.0
CA D:GLY140 4.1 40.7 1.0
CA D:GLY142 4.4 43.3 1.0
CA D:LYS141 4.4 48.0 1.0
CB D:VAL279 4.4 48.5 1.0
CB D:VAL147 4.5 31.1 1.0
C3 D:97B3 4.6 35.4 1.0
NZ D:LYS162 4.7 41.7 1.0
N D:GLY140 4.8 39.8 1.0
N D:VAL147 5.0 32.5 1.0

Reference:

I.Aliagas-Martin, D.Burdick, L.Corson, J.Dotson, J.Drummond, C.Fields, O.W.Huang, T.Hunsaker, T.Kleinheinz, E.Krueger, J.Liang, J.Moffat, G.Phillips, R.Pulk, T.E.Rawson, M.Ultsch, L.Walker, C.Wiesmann, B.Zhang, B.Y.Zhu, A.G.Cochran. A Class of 2,4-Bisanilinopyrimidine Aurora A Inhibitors with Unusually High Selectivity Against Aurora B. J.Med.Chem. V. 52 3300 2009.
ISSN: ISSN 0022-2623
PubMed: 19402633
DOI: 10.1021/JM9000314
Page generated: Sat Dec 12 09:45:04 2020

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