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Iodine in PDB 4ylk: Crystal Structure of DYRK1A in Complex with 10-Chloro-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5S

Enzymatic activity of Crystal Structure of DYRK1A in Complex with 10-Chloro-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5S

All present enzymatic activity of Crystal Structure of DYRK1A in Complex with 10-Chloro-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5S:
2.7.12.1;

Protein crystallography data

The structure of Crystal Structure of DYRK1A in Complex with 10-Chloro-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5S, PDB code: 4ylk 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) 30.07 / 1.40
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 99.970, 69.870, 67.860, 90.00, 117.69, 90.00
R / Rfree (%) 15.5 / 17.7

Other elements in 4ylk:

The structure of Crystal Structure of DYRK1A in Complex with 10-Chloro-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5S also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of DYRK1A in Complex with 10-Chloro-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5S (pdb code 4ylk). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Crystal Structure of DYRK1A in Complex with 10-Chloro-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5S, PDB code: 4ylk:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in 4ylk

Go back to Iodine Binding Sites List in 4ylk
Iodine binding site 1 out of 3 in the Crystal Structure of DYRK1A in Complex with 10-Chloro-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5S


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 DYRK1A in Complex with 10-Chloro-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5S within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I519

b:10.4
occ:0.50
 IAD A:4E2519 0.0 10.4 0.5
I A:IOD520 0.1 2.9 0.1
I A:IOD520 1.9 19.4 0.1
CAN A:4E2519 2.1 10.1 0.5
CAN A:4E2519 2.1 11.2 0.5
CAG A:4E2519 3.0 10.6 0.5
CAG A:4E2519 3.0 11.3 0.5
CAJ A:4E2519 3.0 10.2 0.5
CAJ A:4E2519 3.0 11.2 0.5
O A:HOH627 3.4 12.3 1.0
CA A:GLY166 3.6 8.6 1.0
O A:HOH738 3.7 9.4 1.0
N A:LYS167 3.8 9.7 1.0
O A:LYS167 3.9 10.9 1.0
O A:HOH775 4.1 27.0 1.0
C A:GLY166 4.2 8.6 1.0
CAI A:4E2519 4.3 10.8 0.5
CAI A:4E2519 4.3 10.9 0.5
CAR A:4E2519 4.3 10.3 0.5
CAR A:4E2519 4.3 10.6 0.5
O A:HOH820 4.4 12.6 1.0
O A:HOH1020 4.5 22.1 1.0
O A:ILE165 4.6 8.6 1.0
O A:HOH657 4.7 10.0 1.0
O A:HOH977 4.7 28.0 1.0
C A:LYS167 4.7 10.3 1.0
O A:HOH701 4.7 8.2 1.0
CAQ A:4E2519 4.8 11.0 0.5
CAQ A:4E2519 4.8 11.1 0.5
O A:HOH663 4.8 29.4 1.0
CA A:LYS167 4.9 10.1 1.0
N A:GLY166 4.9 8.1 1.0

Iodine binding site 2 out of 3 in 4ylk

Go back to Iodine Binding Sites List in 4ylk
Iodine binding site 2 out of 3 in the Crystal Structure of DYRK1A in Complex with 10-Chloro-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5S


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of DYRK1A in Complex with 10-Chloro-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5S within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I520

b:2.9
occ:0.15
 I A:IOD520 0.0 2.9 0.1
IAD A:4E2519 0.1 10.4 0.5
I A:IOD520 1.9 19.4 0.1
CAN A:4E2519 2.1 10.1 0.5
CAN A:4E2519 2.1 11.2 0.5
CAG A:4E2519 3.0 10.6 0.5
CAG A:4E2519 3.0 11.3 0.5
CAJ A:4E2519 3.1 10.2 0.5
CAJ A:4E2519 3.1 11.2 0.5
O A:HOH627 3.4 12.3 1.0
CA A:GLY166 3.6 8.6 1.0
N A:LYS167 3.7 9.7 1.0
O A:HOH738 3.8 9.4 1.0
O A:LYS167 3.8 10.9 1.0
O A:HOH775 4.1 27.0 1.0
C A:GLY166 4.2 8.6 1.0
CAI A:4E2519 4.3 10.8 0.5
CAI A:4E2519 4.3 10.9 0.5
CAR A:4E2519 4.3 10.3 0.5
CAR A:4E2519 4.4 10.6 0.5
O A:HOH1020 4.4 22.1 1.0
O A:HOH820 4.5 12.6 1.0
O A:ILE165 4.6 8.6 1.0
O A:HOH977 4.7 28.0 1.0
C A:LYS167 4.7 10.3 1.0
O A:HOH657 4.7 10.0 1.0
O A:HOH701 4.8 8.2 1.0
O A:HOH663 4.8 29.4 1.0
CA A:LYS167 4.8 10.1 1.0
CAQ A:4E2519 4.8 11.0 0.5
CAQ A:4E2519 4.8 11.1 0.5
N A:GLY166 4.9 8.1 1.0

Iodine binding site 3 out of 3 in 4ylk

Go back to Iodine Binding Sites List in 4ylk
Iodine binding site 3 out of 3 in the Crystal Structure of DYRK1A in Complex with 10-Chloro-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5S


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of DYRK1A in Complex with 10-Chloro-Substituted 11H- Indolo[3,2-C]Quinolone-6-Carboxylic Acid Inhibitor 5S within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I520

b:19.4
occ:0.10
 I A:IOD520 0.0 19.4 0.1
I A:IOD520 1.9 2.9 0.1
IAD A:4E2519 1.9 10.4 0.5
O A:HOH775 2.6 27.0 1.0
O A:HOH663 3.3 29.4 1.0
O A:HOH627 3.6 12.3 1.0
O A:LYS167 3.7 10.9 1.0
CAN A:4E2519 3.7 11.2 0.5
CAN A:4E2519 3.7 10.1 0.5
O A:HOH977 4.1 28.0 1.0
CAG A:4E2519 4.1 11.3 0.5
CAG A:4E2519 4.1 10.6 0.5
O A:HOH1020 4.1 22.1 1.0
N A:LYS167 4.1 9.7 1.0
CA A:GLY166 4.5 8.6 1.0
O A:HOH645 4.7 29.1 1.0
C A:LYS167 4.7 10.3 1.0
CAJ A:4E2519 4.9 10.2 0.5
CAJ A:4E2519 4.9 11.2 0.5
C A:GLY166 4.9 8.6 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 Aug 11 20:25:00 2024

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