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Iodine in PDB 4ylj: Crystal Structure of DYRK1A in Complex with 10-Iodo-Substituted 11H- Indolo[3,2-C]Quinoline-6-Carboxylic Acid Inhibitor 5J

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

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

Protein crystallography data

The structure of Crystal Structure of DYRK1A in Complex with 10-Iodo-Substituted 11H- Indolo[3,2-C]Quinoline-6-Carboxylic Acid Inhibitor 5J, PDB code: 4ylj was solved by A.Chaikuad, H.Falke, R.Nowak, 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) 48.41 / 2.58
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 265.472, 65.528, 139.365, 90.00, 114.60, 90.00
R / Rfree (%) 19.2 / 22.2

Iodine Binding Sites:

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

Iodine binding site 1 out of 4 in 4ylj

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Iodine binding site 1 out of 4 in the Crystal Structure of DYRK1A in Complex with 10-Iodo-Substituted 11H- Indolo[3,2-C]Quinoline-6-Carboxylic Acid Inhibitor 5J


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-Iodo-Substituted 11H- Indolo[3,2-C]Quinoline-6-Carboxylic Acid Inhibitor 5J within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I505

b:69.2
occ:0.65
 I A:4E1505 0.0 69.2 0.7
C12 A:4E1505 2.1 49.6 0.7
C12 A:4E1505 2.1 40.8 0.3
O A:HOH660 3.0 67.7 1.0
C11 A:4E1505 3.0 54.0 0.7
C13 A:4E1505 3.0 56.8 0.7
C11 A:4E1505 3.0 43.1 0.3
C13 A:4E1505 3.0 43.9 0.3
N A:4E1505 3.4 60.3 0.7
N A:4E1505 3.5 46.1 0.3
CE A:MET240 3.5 83.8 1.0
O A:LEU241 3.7 63.2 1.0
CD2 A:LEU294 4.0 54.9 1.0
N A:LEU241 4.0 57.9 1.0
CD1 A:ILE165 4.1 76.5 1.0
C A:LEU241 4.2 58.8 1.0
C8 A:4E1505 4.3 43.4 0.3
C10 A:4E1505 4.3 57.0 0.7
CB A:LEU241 4.3 53.0 1.0
C10 A:4E1505 4.3 44.3 0.3
C8 A:4E1505 4.3 55.7 0.7
CA A:LEU241 4.4 56.0 1.0
SD A:MET240 4.4 81.9 1.0
CB A:ALA186 4.5 63.5 1.0
O A:HOH663 4.5 64.9 1.0
O A:SER242 4.7 58.7 1.0
C6 A:4E1505 4.8 61.1 0.7
C6 A:4E1505 4.8 43.6 0.3
C9 A:4E1505 4.9 44.3 0.3
C9 A:4E1505 4.9 57.0 0.7
CG2 A:ILE165 4.9 75.9 1.0

Iodine binding site 2 out of 4 in 4ylj

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Iodine binding site 2 out of 4 in the Crystal Structure of DYRK1A in Complex with 10-Iodo-Substituted 11H- Indolo[3,2-C]Quinoline-6-Carboxylic Acid Inhibitor 5J


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-Iodo-Substituted 11H- Indolo[3,2-C]Quinoline-6-Carboxylic Acid Inhibitor 5J within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I508

b:73.0
occ:0.70
 I B:4E1508 0.0 73.0 0.7
C12 B:4E1508 2.1 56.3 0.7
C12 B:4E1508 2.4 63.5 0.3
C13 B:4E1508 3.0 58.7 0.7
C11 B:4E1508 3.0 54.3 0.7
C13 B:4E1508 3.3 64.7 0.3
N B:4E1508 3.3 58.6 0.7
C11 B:4E1508 3.4 62.4 0.3
O B:HOH625 3.4 66.2 1.0
CE B:MET240 3.5 95.5 1.0
N B:4E1508 3.6 66.2 0.3
O B:LEU241 3.7 66.5 1.0
N B:LEU241 4.0 62.5 1.0
CD1 B:ILE165 4.1 0.8 1.0
CD2 B:LEU294 4.1 56.1 1.0
C B:LEU241 4.3 62.1 1.0
C8 B:4E1508 4.3 54.1 0.7
CB B:LEU241 4.3 60.8 1.0
C10 B:4E1508 4.3 55.0 0.7
CA B:LEU241 4.4 60.6 1.0
SD B:MET240 4.5 95.2 1.0
CB B:ALA186 4.5 60.5 1.0
C8 B:4E1508 4.6 62.7 0.3
C6 B:4E1508 4.7 60.1 0.7
C10 B:4E1508 4.7 62.8 0.3
O B:SER242 4.8 69.3 1.0
C9 B:4E1508 4.8 58.4 0.7
CG2 B:ILE165 4.9 1.0 1.0
C6 B:4E1508 4.9 67.6 0.3

Iodine binding site 3 out of 4 in 4ylj

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


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-Iodo-Substituted 11H- Indolo[3,2-C]Quinoline-6-Carboxylic Acid Inhibitor 5J within 5.0Å range:
probe atom residue distance (Å) B Occ
C:I503

b:76.0
occ:0.50
 I C:4E1503 0.0 76.0 0.5
C12 C:4E1503 2.1 72.1 0.5
C12 C:4E1503 2.2 0.1 0.5
C11 C:4E1503 3.0 99.8 0.5
C11 C:4E1503 3.0 68.1 0.5
C13 C:4E1503 3.1 77.0 0.5
C13 C:4E1503 3.2 0.1 0.5
N C:4E1503 3.6 86.5 0.5
O C:LEU241 3.6 0.3 1.0
CE C:MET240 3.6 0.6 1.0
O C:HOH622 3.6 69.7 1.0
N C:4E1503 3.7 0.8 0.5
CD2 C:LEU294 3.8 95.4 1.0
N C:LEU241 3.8 97.4 1.0
CB C:LEU241 4.0 98.3 1.0
C C:LEU241 4.0 0.6 1.0
CA C:LEU241 4.2 0.4 1.0
CD1 C:ILE165 4.3 93.3 1.0
C10 C:4E1503 4.3 0.4 0.5
C10 C:4E1503 4.3 71.2 0.5
C8 C:4E1503 4.4 74.8 0.5
C8 C:4E1503 4.4 0.8 0.5
CB C:ALA186 4.5 91.7 1.0
SD C:MET240 4.5 0.7 1.0
O C:SER242 4.6 93.0 1.0
CG C:LEU241 4.9 97.0 1.0
C C:MET240 4.9 99.8 1.0
C9 C:4E1503 4.9 76.3 0.5
C6 C:4E1503 4.9 81.3 0.5
C9 C:4E1503 4.9 0.4 0.5
N C:SER242 5.0 0.4 1.0

Iodine binding site 4 out of 4 in 4ylj

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


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of DYRK1A in Complex with 10-Iodo-Substituted 11H- Indolo[3,2-C]Quinoline-6-Carboxylic Acid Inhibitor 5J within 5.0Å range:
probe atom residue distance (Å) B Occ
D:I505

b:69.1
occ:0.65
 I D:4E1505 0.0 69.1 0.7
C12 D:4E1505 2.1 60.7 0.7
C12 D:4E1505 2.7 79.9 0.3
C11 D:4E1505 3.0 61.8 0.7
C13 D:4E1505 3.1 68.7 0.7
CE D:MET240 3.5 81.5 1.0
N D:4E1505 3.6 70.8 0.7
C13 D:4E1505 3.6 82.2 0.3
C11 D:4E1505 3.6 80.3 0.3
O D:LEU241 3.7 71.2 1.0
N D:4E1505 3.9 83.4 0.3
N D:LEU241 3.9 63.2 1.0
CD1 D:ILE165 4.1 66.2 1.0
CD2 D:LEU294 4.1 60.2 1.0
C D:LEU241 4.2 67.2 1.0
CB D:LEU241 4.3 65.5 1.0
SD D:MET240 4.4 78.0 1.0
O D:HOH624 4.4 77.8 1.0
C10 D:4E1505 4.4 63.5 0.7
CA D:LEU241 4.4 64.6 1.0
C8 D:4E1505 4.4 69.1 0.7
CB D:ALA186 4.4 56.9 1.0
O D:SER242 4.8 63.3 1.0
C8 D:4E1505 4.9 82.2 0.3
CG2 D:ILE165 4.9 67.0 1.0
C10 D:4E1505 4.9 80.4 0.3
C6 D:4E1505 4.9 76.2 0.7
C9 D:4E1505 4.9 73.7 0.7

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 20:24:38 2024

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