Chlorine in PDB 6t6a: Crystal Structure of DYRK1A Complexed with KUFAL319 (Compound 11)

All present enzymatic activity of Crystal Structure of DYRK1A Complexed with KUFAL319 (Compound 11):
2.7.12.1;

The structure of Crystal Structure of DYRK1A Complexed with KUFAL319 (Compound 11), PDB code: 6t6a was solved by A.Chaikuad, 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)	133.98 / 2.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	244.882, 65.395, 148.055, 90.00, 115.18, 90.00
R / Rfree (%)	20.5 / 24.2

The binding sites of Chlorine atom in the Crystal Structure of DYRK1A Complexed with KUFAL319 (Compound 11) (pdb code 6t6a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of DYRK1A Complexed with KUFAL319 (Compound 11), PDB code: 6t6a:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of DYRK1A Complexed with KUFAL319 (Compound 11)


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 Complexed with KUFAL319 (Compound 11) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:89.2 occ:1.00 CL A:MLW507 0.0 89.2 1.0 C11 A:MLW507 1.8 52.5 1.0 C10 A:MLW507 2.8 50.1 1.0 C12 A:MLW507 2.8 47.3 1.0 N A:MLW507 3.3 45.1 1.0 O A:LEU241 3.9 33.2 1.0 CD2 A:LEU294 4.0 21.4 1.0 CD1 A:ILE165 4.0 43.0 1.0 N A:LEU241 4.0 33.5 1.0 C9 A:MLW507 4.1 45.9 1.0 C7 A:MLW507 4.1 42.1 1.0 CB A:LEU241 4.2 30.5 1.0 CE A:MET240 4.2 52.7 1.0 CB A:ALA186 4.2 34.9 1.0 C A:LEU241 4.3 30.5 1.0 SD A:MET240 4.4 50.7 1.0 CA A:LEU241 4.4 31.4 1.0 O A:SER242 4.5 25.2 1.0 C3 A:MLW507 4.6 45.0 1.0 C8 A:MLW507 4.6 42.6 1.0 C4 A:MLW507 5.0 43.1 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of DYRK1A Complexed with KUFAL319 (Compound 11)


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 Complexed with KUFAL319 (Compound 11) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl506 b:0.9 occ:1.00 CL B:MLW506 0.0 0.9 1.0 C11 B:MLW506 1.8 66.8 1.0 C10 B:MLW506 2.8 62.9 1.0 C12 B:MLW506 2.8 58.8 1.0 N B:MLW506 3.3 51.6 1.0 O B:LEU241 3.5 67.6 1.0 CD2 B:LEU294 3.9 54.9 1.0 N B:LEU241 4.0 71.6 1.0 CE B:MET240 4.0 93.4 1.0 CD1 B:ILE165 4.0 85.8 1.0 O B:SER242 4.0 70.4 1.0 C B:LEU241 4.0 69.0 1.0 C7 B:MLW506 4.1 55.7 1.0 C9 B:MLW506 4.1 55.8 1.0 CB B:LEU241 4.2 69.5 1.0 CA B:LEU241 4.3 70.0 1.0 SD B:MET240 4.4 95.2 1.0 C3 B:MLW506 4.6 53.7 1.0 CB B:ALA186 4.6 71.3 1.0 C8 B:MLW506 4.6 51.9 1.0 N B:SER242 5.0 69.9 1.0 C B:SER242 5.0 73.7 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of DYRK1A Complexed with KUFAL319 (Compound 11)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of DYRK1A Complexed with KUFAL319 (Compound 11) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl506 b:85.2 occ:1.00 CL C:MLW506 0.0 85.2 1.0 C11 C:MLW506 1.8 57.2 1.0 C12 C:MLW506 2.7 53.3 1.0 C10 C:MLW506 2.7 55.1 1.0 N C:MLW506 3.1 53.5 1.0 CD2 C:LEU294 3.8 35.3 1.0 CD1 C:ILE165 3.9 46.5 1.0 C7 C:MLW506 4.0 53.3 1.0 O C:LEU241 4.0 43.0 1.0 C9 C:MLW506 4.0 54.2 1.0 CB C:ALA186 4.1 41.6 1.0 N C:LEU241 4.2 38.9 1.0 CB C:LEU241 4.2 37.6 1.0 C3 C:MLW506 4.4 56.7 1.0 CE C:MET240 4.5 53.4 1.0 C C:LEU241 4.5 41.3 1.0 O C:SER242 4.5 41.2 1.0 C8 C:MLW506 4.5 54.4 1.0 CA C:LEU241 4.5 39.2 1.0 SD C:MET240 4.6 52.7 1.0 C4 C:MLW506 4.9 58.2 1.0 CG1 C:ILE165 5.0 47.8 1.0

C.Lechner, M.Flasshoff, H.Falke, L.Preu, N.Loaec, L.Meijer, S.Knapp, A.Chaikuad, C.Kunick. [B]-Annulated Halogen-Substituted Indoles As Potential DYRK1A Inhibitors. Molecules V. 24 2019.
ISSN: ESSN 1420-3049
PubMed: 31766108
DOI: 10.3390/MOLECULES24224090