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Iodine 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:

Bromine (Br) 1 atom

Iodine Binding Sites:

The binding sites of Iodine 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 Iodine atom.
In total only one binding site of Iodine 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:

Iodine binding site 1 out of 1 in 4yll

Go back to Iodine Binding Sites List in 4yll
Iodine 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 Iodine with other atoms in the I 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:I515

b:7.7
occ:0.86
 I A:4E3515 0.0 7.7 0.9
CAN A:4E3515 2.1 8.6 1.0
CAG A:4E3515 3.0 8.8 1.0
CAJ A:4E3515 3.1 8.6 1.0
CA A:GLY166 3.6 8.1 1.0
N A:LYS167 3.7 8.9 1.0
O A:HOH750 3.8 8.3 1.0
O A:LYS167 3.8 10.4 1.0
O A:HOH658 4.1 27.7 1.0
C A:GLY166 4.2 8.2 1.0
O A:HOH785 4.3 22.0 1.0
CAI A:4E3515 4.3 9.1 1.0
CAR A:4E3515 4.4 9.2 1.0
O A:HOH832 4.5 10.9 1.0
O A:ILE165 4.6 8.3 1.0
O A:HOH900 4.7 25.6 1.0
O A:HOH1095 4.7 27.0 1.0
O A:HOH710 4.7 7.3 1.0
C A:LYS167 4.7 9.7 1.0
CA A:LYS167 4.8 9.2 0.5
CA A:LYS167 4.9 9.3 0.5
CAQ A:4E3515 4.9 9.3 1.0
N A:GLY166 4.9 7.7 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: Sun Dec 13 19:38:03 2020

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