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Bromine in PDB 4yll: Crystal Structure of DYRK1AA in Complex with 10-Bromo-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5T

Enzymatic activity of Crystal Structure of DYRK1AA in Complex with 10-Bromo-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5T

All present enzymatic activity of Crystal Structure of DYRK1AA in Complex with 10-Bromo-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5T:
2.7.12.1;

Protein crystallography data

The structure of Crystal Structure of DYRK1AA in Complex with 10-Bromo-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5T, PDB code: 4yll was solved by A.Chaikuad, H.Falke, T.Krojer, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, C.Kunick, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.42 / 1.40
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 100.030, 69.860, 67.900, 90.00, 117.72, 90.00
R / Rfree (%) 15.1 / 17.2

Other elements in 4yll:

The structure of Crystal Structure of DYRK1AA in Complex with 10-Bromo-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5T also contains other interesting chemical elements:

Iodine (I) 1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of DYRK1AA in Complex with 10-Bromo-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5T (pdb code 4yll). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of DYRK1AA in Complex with 10-Bromo-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5T, PDB code: 4yll:

Bromine binding site 1 out of 1 in 4yll

Go back to Bromine Binding Sites List in 4yll
Bromine binding site 1 out of 1 in the Crystal Structure of DYRK1AA in Complex with 10-Bromo-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5T


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of DYRK1AA in Complex with 10-Bromo-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5T within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br515

b:6.2
occ:1.00
 BRA A:4E3515 0.0 6.2 1.0
CAO A:4E3515 1.9 7.0 1.0
CAT A:4E3515 2.9 7.2 1.0
CAF A:4E3515 2.9 7.4 1.0
NAL A:4E3515 3.3 7.3 1.0
O A:LEU241 3.4 7.2 1.0
O A:HOH710 3.6 7.3 1.0
N A:LEU241 3.7 7.4 1.0
C A:LEU241 3.8 7.0 1.0
CB A:LEU241 4.0 7.3 1.0
CD1 A:ILE165 4.0 6.8 1.0
CA A:LEU241 4.1 7.3 1.0
O A:SER242 4.1 6.9 1.0
CAE A:4E3515 4.2 7.7 1.0
CB A:ALA186 4.2 5.8 1.0
CAS A:4E3515 4.2 7.9 1.0
CG1 A:VAL173 4.4 5.2 1.0
CD1 A:LEU294 4.4 7.6 1.0
CE A:MET240 4.6 14.8 1.0
CAU A:4E3515 4.6 8.1 1.0
N A:SER242 4.8 6.7 1.0
CAH A:4E3515 4.8 8.1 1.0
CG1 A:ILE165 4.8 6.8 1.0
C A:MET240 4.8 8.5 1.0
CG A:LEU241 4.9 7.8 1.0

Reference:

H.Falke, A.Chaikuad, A.Becker, N.Loaec, O.Lozach, S.Abu Jhaisha, W.Becker, P.G.Jones, L.Preu, K.Baumann, S.Knapp, L.Meijer, C.Kunick. 10-Iodo-11H-Indolo[3,2-C]Quinoline-6-Carboxylic Acids Are Selective Inhibitors of DYRK1A. J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25730262
DOI: 10.1021/JM501994D
Page generated: Wed Jul 10 23:06:28 2024

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