Atomistry » Iodine » PDB 4xnw-5ax3 » 4ylk
Atomistry »
  Iodine »
    PDB 4xnw-5ax3 »
      4ylk »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy