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Chlorine 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:

Iodine (I) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4ylk

Go back to Chlorine Binding Sites List in 4ylk
Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl519

b:8.9
occ:0.50
 CLA A:4E2519 0.0 8.9 0.5
CLA A:4E2519 0.0 8.8 0.5
CAO A:4E2519 1.8 7.8 0.5
CAO A:4E2519 1.8 8.0 0.5
CAT A:4E2519 2.7 8.3 0.5
CAT A:4E2519 2.7 8.1 0.5
CAF A:4E2519 2.8 7.8 0.5
CAF A:4E2519 2.8 8.2 0.5
NAL A:4E2519 3.2 8.5 0.5
NAL A:4E2519 3.2 8.3 0.5
O A:LEU241 3.3 7.3 1.0
O A:HOH701 3.5 8.2 1.0
N A:LEU241 3.7 8.1 1.0
C A:LEU241 3.8 7.6 1.0
CB A:LEU241 3.9 7.7 1.0
CD1 A:ILE165 3.9 7.2 1.0
CA A:LEU241 4.0 7.8 1.0
CAE A:4E2519 4.1 7.8 0.5
CAE A:4E2519 4.1 8.3 0.5
CAS A:4E2519 4.1 8.7 0.5
CAS A:4E2519 4.1 8.3 0.5
O A:SER242 4.1 7.2 1.0
CB A:ALA186 4.3 5.7 1.0
CD1 A:LEU294 4.4 7.9 1.0
CG1 A:VAL173 4.5 5.5 1.0
CAU A:4E2519 4.5 9.3 0.5
CAU A:4E2519 4.5 9.3 0.5
O A:HOH657 4.5 10.0 1.0
CAH A:4E2519 4.6 8.9 0.5
CAH A:4E2519 4.6 8.3 0.5
N A:SER242 4.7 7.2 1.0
CG1 A:ILE165 4.8 7.2 1.0
C A:MET240 4.8 9.3 1.0
CG A:LEU241 4.9 8.0 1.0
CAV A:4E2519 5.0 10.3 0.5
CAV A:4E2519 5.0 10.1 0.5
CE A:MET240 5.0 16.7 1.0

Chlorine binding site 2 out of 2 in 4ylk

Go back to Chlorine Binding Sites List in 4ylk
Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl 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:Cl519

b:8.8
occ:0.50
 CLA A:4E2519 0.0 8.8 0.5
CLA A:4E2519 0.0 8.9 0.5
CAO A:4E2519 1.8 7.8 0.5
CAO A:4E2519 1.8 8.0 0.5
CAT A:4E2519 2.7 8.3 0.5
CAT A:4E2519 2.7 8.1 0.5
CAF A:4E2519 2.8 7.8 0.5
CAF A:4E2519 2.8 8.2 0.5
NAL A:4E2519 3.2 8.5 0.5
NAL A:4E2519 3.2 8.3 0.5
O A:LEU241 3.3 7.3 1.0
O A:HOH701 3.5 8.2 1.0
N A:LEU241 3.7 8.1 1.0
C A:LEU241 3.8 7.6 1.0
CB A:LEU241 3.9 7.7 1.0
CD1 A:ILE165 4.0 7.2 1.0
CA A:LEU241 4.0 7.8 1.0
CAE A:4E2519 4.1 7.8 0.5
CAE A:4E2519 4.1 8.3 0.5
CAS A:4E2519 4.1 8.7 0.5
CAS A:4E2519 4.1 8.3 0.5
O A:SER242 4.1 7.2 1.0
CB A:ALA186 4.3 5.7 1.0
CD1 A:LEU294 4.3 7.9 1.0
O A:HOH657 4.5 10.0 1.0
CAU A:4E2519 4.5 9.3 0.5
CAU A:4E2519 4.5 9.3 0.5
CG1 A:VAL173 4.5 5.5 1.0
CAH A:4E2519 4.6 8.9 0.5
CAH A:4E2519 4.6 8.3 0.5
N A:SER242 4.7 7.2 1.0
C A:MET240 4.8 9.3 1.0
CG A:LEU241 4.8 8.0 1.0
CG1 A:ILE165 4.9 7.2 1.0
CAV A:4E2519 5.0 10.3 0.5
CAV A:4E2519 5.0 10.1 0.5

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: Fri Jul 26 04:11:41 2024

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