Chlorine in PDB 5lxc: Crystal Structure of DYRK2 in Complex with Eht 5372 (Compound 1)

All present enzymatic activity of Crystal Structure of DYRK2 in Complex with Eht 5372 (Compound 1):
2.7.12.1;

The structure of Crystal Structure of DYRK2 in Complex with Eht 5372 (Compound 1), PDB code: 5lxc was solved by A.Chaikuad, F.Von Delft, C.H.Arrowsmith, A.Edwards, C.Bountra, T.Besson, 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)	49.43 / 2.15
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	130.220, 60.980, 148.790, 90.00, 105.04, 90.00
R / Rfree (%)	20.6 / 25.4

The binding sites of Chlorine atom in the Crystal Structure of DYRK2 in Complex with Eht 5372 (Compound 1) (pdb code 5lxc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of DYRK2 in Complex with Eht 5372 (Compound 1), PDB code: 5lxc:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of DYRK2 in Complex with Eht 5372 (Compound 1)


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 DYRK2 in Complex with Eht 5372 (Compound 1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:41.4 occ:1.00 CL1 A:7AA501 0.0 41.4 1.0 CAS A:7AA501 1.7 42.2 1.0 CAJ A:7AA501 2.6 41.1 1.0 CAT A:7AA501 2.7 35.4 1.0 NAN A:7AA501 3.0 29.4 1.0 C A:GLY156 3.3 40.8 1.0 N A:LYS157 3.3 46.3 1.0 C6 A:7AA501 3.4 28.8 1.0 N1 A:7AA501 3.5 24.0 1.0 O A:GLY156 3.6 39.2 1.0 CG2 A:VAL163 3.6 31.8 1.0 CA A:GLY156 3.6 40.6 1.0 CZ A:PHE160 3.7 51.4 1.0 CA A:LYS157 3.9 49.1 1.0 CAR A:7AA501 3.9 41.0 1.0 CAG A:7AA501 4.0 40.1 1.0 O A:LYS157 4.0 49.3 1.0 CB A:VAL163 4.1 32.3 1.0 C A:LYS157 4.1 50.6 1.0 CE2 A:PHE160 4.2 52.4 1.0 N A:GLY156 4.3 40.1 1.0 CAF A:7AA501 4.5 38.2 1.0 C5 A:7AA501 4.5 24.0 1.0 N A:VAL163 4.6 36.3 1.0 C2 A:7AA501 4.6 23.2 1.0 O A:HOH764 4.8 38.4 1.0 CE1 A:PHE160 4.8 48.4 1.0 CA A:VAL163 5.0 33.5 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of DYRK2 in Complex with Eht 5372 (Compound 1)


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 DYRK2 in Complex with Eht 5372 (Compound 1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:36.6 occ:1.00 CL2 A:7AA501 0.0 36.6 1.0 CAR A:7AA501 1.7 41.0 1.0 CAJ A:7AA501 2.6 41.1 1.0 CAF A:7AA501 2.7 38.2 1.0 O A:HOH699 3.4 50.6 1.0 O A:HOH726 3.5 41.0 1.0 O A:HOH764 3.8 38.4 1.0 CAS A:7AA501 4.0 42.2 1.0 CAG A:7AA501 4.0 40.1 1.0 O A:HOH688 4.0 34.0 1.0 CG A:GLU279 4.1 25.8 1.0 ND2 A:ASN234 4.1 31.1 1.0 CB A:GLU279 4.3 24.6 1.0 CAT A:7AA501 4.5 35.4 1.0 O A:LYS157 4.6 49.3 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of DYRK2 in Complex with Eht 5372 (Compound 1)


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 DYRK2 in Complex with Eht 5372 (Compound 1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:68.6 occ:1.00 CL1 B:7AA501 0.0 68.6 1.0 CAS B:7AA501 1.7 69.2 1.0 CAJ B:7AA501 2.6 69.1 1.0 CAT B:7AA501 2.7 63.3 1.0 NAN B:7AA501 2.9 50.3 1.0 N1 B:7AA501 3.3 42.8 1.0 CZ B:PHE160 3.3 81.3 1.0 C6 B:7AA501 3.3 44.2 1.0 N B:LYS157 3.5 80.1 1.0 C B:GLY156 3.5 78.3 1.0 CE2 B:PHE160 3.7 82.3 1.0 CG2 B:VAL163 3.7 60.3 1.0 CA B:LYS157 3.8 80.7 1.0 O B:GLY156 3.8 77.5 1.0 O B:LYS157 3.9 81.3 1.0 C B:LYS157 3.9 81.5 1.0 CAR B:7AA501 3.9 68.2 1.0 CAG B:7AA501 4.0 67.8 1.0 CA B:GLY156 4.1 78.4 1.0 CB B:VAL163 4.3 61.4 1.0 C2 B:7AA501 4.4 43.2 1.0 CE1 B:PHE160 4.4 81.3 1.0 C5 B:7AA501 4.5 45.0 1.0 CAF B:7AA501 4.5 62.4 1.0 N B:VAL163 4.6 64.3 1.0 O B:HOH673 4.7 55.9 1.0 N B:GLY158 4.7 81.1 1.0 N B:GLY156 4.8 77.5 1.0 O B:HOH705 5.0 61.5 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of DYRK2 in Complex with Eht 5372 (Compound 1)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of DYRK2 in Complex with Eht 5372 (Compound 1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:56.2 occ:1.00 CL2 B:7AA501 0.0 56.2 1.0 CAR B:7AA501 1.8 68.2 1.0 CAJ B:7AA501 2.7 69.1 1.0 CAF B:7AA501 2.9 62.4 1.0 O B:HOH680 3.6 59.8 1.0 O B:HOH698 3.6 39.6 1.0 O B:HOH705 3.9 61.5 1.0 O B:HOH708 3.9 32.1 1.0 CG B:GLU279 4.0 34.2 1.0 CAS B:7AA501 4.0 69.2 1.0 CAG B:7AA501 4.1 67.8 1.0 CB B:GLU279 4.3 34.0 1.0 ND2 B:ASN234 4.3 42.6 1.0 O B:HOH643 4.6 49.5 1.0 CAT B:7AA501 4.6 63.3 1.0 O B:LYS157 4.7 81.3 1.0 O B:HOH722 5.0 53.8 1.0

A.Chaikuad, J.Diharce, M.Schroder, A.Foucourt, B.Leblond, A.S.Casagrande, L.Desire, P.Bonnet, S.Knapp, T.Besson. An Unusual Binding Model of the Methyl 9-Anilinothiazolo[5,4-F] Quinazoline-2-Carbimidates (Eht 1610 and Eht 5372) Confers High Selectivity For Dual-Specificity Tyrosine Phosphorylation-Regulated Kinases. J. Med. Chem. V. 59 10315 2016.
ISSN: ISSN 1520-4804
PubMed: 27766861
DOI: 10.1021/ACS.JMEDCHEM.6B01083