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Fluorine in PDB 3dj7: Crystal Structure of the Mouse Aurora-A Catalytic Domain (ASN186->Gly, LYS240->Arg, MET302->Leu) in Complex with Compound 130.

Enzymatic activity of Crystal Structure of the Mouse Aurora-A Catalytic Domain (ASN186->Gly, LYS240->Arg, MET302->Leu) in Complex with Compound 130.

All present enzymatic activity of Crystal Structure of the Mouse Aurora-A Catalytic Domain (ASN186->Gly, LYS240->Arg, MET302->Leu) in Complex with Compound 130.:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of the Mouse Aurora-A Catalytic Domain (ASN186->Gly, LYS240->Arg, MET302->Leu) in Complex with Compound 130., PDB code: 3dj7 was solved by R.A.Elling, W.Yang, D.A.Erlanson, B.T.Tangonan, S.K.Hansen, M.J.Romanowski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.83 / 2.80
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 82.750, 82.750, 169.728, 90.00, 90.00, 120.00
R / Rfree (%) 26.6 / 29.6

Other elements in 3dj7:

The structure of Crystal Structure of the Mouse Aurora-A Catalytic Domain (ASN186->Gly, LYS240->Arg, MET302->Leu) in Complex with Compound 130. also contains other interesting chemical elements:

Bromine (Br) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Mouse Aurora-A Catalytic Domain (ASN186->Gly, LYS240->Arg, MET302->Leu) in Complex with Compound 130. (pdb code 3dj7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the Mouse Aurora-A Catalytic Domain (ASN186->Gly, LYS240->Arg, MET302->Leu) in Complex with Compound 130., PDB code: 3dj7:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3dj7

Go back to Fluorine Binding Sites List in 3dj7
Fluorine binding site 1 out of 3 in the Crystal Structure of the Mouse Aurora-A Catalytic Domain (ASN186->Gly, LYS240->Arg, MET302->Leu) in Complex with Compound 130.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Mouse Aurora-A Catalytic Domain (ASN186->Gly, LYS240->Arg, MET302->Leu) in Complex with Compound 130. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:72.1
occ:1.00
 F26 A:AK71 0.0 72.1 1.0
C25 A:AK71 1.3 71.7 1.0
F27 A:AK71 2.2 71.1 1.0
F28 A:AK71 2.2 72.7 1.0
C21 A:AK71 2.3 71.7 1.0
C22 A:AK71 3.0 71.6 1.0
O A:VAL187 3.0 78.0 1.0
C20 A:AK71 3.3 71.1 0.5
CB A:LEU191 3.3 71.8 1.0
N A:LEU191 3.4 73.4 1.0
CA A:LEU191 3.6 72.5 1.0
CB A:VAL187 3.7 78.2 1.0
CG2 A:VAL187 3.8 78.2 1.0
C A:VAL187 3.9 78.3 1.0
CD2 A:LEU182 3.9 85.6 1.0
CB A:GLN190 4.1 77.5 1.0
C A:GLN190 4.1 75.5 1.0
CD1 A:LEU191 4.2 72.3 1.0
CG A:LEU191 4.2 72.1 1.0
C23 A:AK71 4.3 71.7 1.0
CA A:VAL187 4.5 78.9 1.0
C19 A:AK71 4.5 71.0 1.0
CA A:GLN190 4.6 77.2 1.0
CD2 A:LEU191 4.7 72.8 1.0
O A:GLN190 4.8 75.4 1.0
CG1 A:VAL187 4.8 77.4 1.0
N A:GLU188 4.9 78.8 1.0
C24 A:AK71 4.9 71.6 1.0
N A:GLN190 5.0 76.7 1.0

Fluorine binding site 2 out of 3 in 3dj7

Go back to Fluorine Binding Sites List in 3dj7
Fluorine binding site 2 out of 3 in the Crystal Structure of the Mouse Aurora-A Catalytic Domain (ASN186->Gly, LYS240->Arg, MET302->Leu) in Complex with Compound 130.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Mouse Aurora-A Catalytic Domain (ASN186->Gly, LYS240->Arg, MET302->Leu) in Complex with Compound 130. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:71.1
occ:1.00
 F27 A:AK71 0.0 71.1 1.0
C25 A:AK71 1.3 71.7 1.0
F28 A:AK71 2.2 72.7 1.0
F26 A:AK71 2.2 72.1 1.0
C21 A:AK71 2.3 71.7 1.0
C22 A:AK71 2.8 71.6 1.0
CB A:VAL187 3.4 78.2 1.0
C20 A:AK71 3.5 71.1 0.5
CG2 A:VAL187 3.7 78.2 1.0
CG1 A:VAL187 3.8 77.4 1.0
OE1 A:GLN190 4.1 80.1 1.0
C23 A:AK71 4.1 71.7 1.0
O A:VAL187 4.2 78.0 1.0
CB A:GLN190 4.2 77.5 1.0
CD A:GLN190 4.6 79.3 1.0
CZ2 A:TRP290 4.6 78.0 1.0
C19 A:AK71 4.6 71.0 1.0
O A:GLY289 4.6 68.7 1.0
CA A:VAL187 4.7 78.9 1.0
CE1 A:PHE157 4.7 94.8 1.0
CH2 A:TRP290 4.8 77.9 1.0
C A:VAL187 4.8 78.3 1.0
CE2 A:TRP290 4.9 78.6 1.0
C24 A:AK71 4.9 71.6 1.0
N A:LEU191 4.9 73.4 1.0
CD2 A:LEU182 5.0 85.6 1.0
CA A:GLY289 5.0 66.7 1.0
CG A:GLN190 5.0 78.8 1.0

Fluorine binding site 3 out of 3 in 3dj7

Go back to Fluorine Binding Sites List in 3dj7
Fluorine binding site 3 out of 3 in the Crystal Structure of the Mouse Aurora-A Catalytic Domain (ASN186->Gly, LYS240->Arg, MET302->Leu) in Complex with Compound 130.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Mouse Aurora-A Catalytic Domain (ASN186->Gly, LYS240->Arg, MET302->Leu) in Complex with Compound 130. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:72.7
occ:1.00
 F28 A:AK71 0.0 72.7 1.0
C25 A:AK71 1.3 71.7 1.0
F27 A:AK71 2.2 71.1 1.0
F26 A:AK71 2.2 72.1 1.0
C21 A:AK71 2.3 71.7 1.0
C20 A:AK71 2.7 71.1 0.5
O A:GLY289 3.3 68.7 1.0
CA A:GLY289 3.3 66.7 1.0
CB A:GLN190 3.4 77.5 1.0
N A:LEU191 3.5 73.4 1.0
C A:GLN190 3.6 75.5 1.0
C22 A:AK71 3.6 71.6 1.0
C A:GLY289 3.7 68.0 1.0
O A:GLN190 3.9 75.4 1.0
CA A:LEU191 3.9 72.5 1.0
C19 A:AK71 4.1 71.0 1.0
CA A:GLN190 4.1 77.2 1.0
OE1 A:GLN190 4.2 80.1 1.0
O A:VAL187 4.2 78.0 1.0
CB A:LEU191 4.4 71.8 1.0
OE1 A:GLU194 4.5 67.9 1.0
CG A:GLN190 4.6 78.8 1.0
CD A:GLN190 4.7 79.3 1.0
N A:GLY289 4.7 65.5 1.0
C23 A:AK71 4.7 71.7 1.0
CD1 A:LEU191 4.7 72.3 1.0
CB A:VAL187 4.8 78.2 1.0
N A:TRP290 4.9 69.9 1.0
C24 A:AK71 4.9 71.6 1.0
N17 A:AK71 4.9 71.0 1.0

Reference:

R.A.Elling, W.Yang, D.A.Erlanson, B.T.Tangonan, S.K.Hansen, M.J.Romanowski. New Fragment-Based Drug Discovery To Be Published.
Page generated: Wed Jul 31 17:56:39 2024

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