Manganese in PDB 8c2z: Crystal Structure of DYRK1B in Complex with AZ191

All present enzymatic activity of Crystal Structure of DYRK1B in Complex with AZ191:
2.7.12.1;

The structure of Crystal Structure of DYRK1B in Complex with AZ191, PDB code: 8c2z was solved by P.Grygier, K.Pustelny, G.Dubin, A.Czarna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.41 / 1.91
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	115.896, 121.509, 54.021, 90, 90, 90
R / Rfree (%)	17.7 / 22

The binding sites of Manganese atom in the Crystal Structure of DYRK1B in Complex with AZ191 (pdb code 8c2z). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 3 binding sites of Manganese where determined in the Crystal Structure of DYRK1B in Complex with AZ191, PDB code: 8c2z:
Jump to Manganese binding site number: 1; 2; 3;

Manganese binding site 1 out of 3 in the Crystal Structure of DYRK1B in Complex with AZ191


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of DYRK1B in Complex with AZ191 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn502 b:49.4 occ:1.00 OD2 A:ASP259 2.0 41.1 1.0 O A:HOH675 2.1 41.4 1.0 O A:HOH667 2.2 44.7 1.0 O A:HOH616 2.2 43.9 1.0 OD2 A:ASP239 2.2 39.7 1.0 O A:HOH703 2.3 47.4 1.0 CG A:ASP259 2.9 46.0 1.0 OD1 A:ASP259 3.2 38.1 1.0 CG A:ASP239 3.3 45.6 1.0 CB A:ASP239 3.8 40.0 1.0 NZ A:LYS241 4.0 44.8 1.0 O A:HOH645 4.1 35.5 1.0 ND2 A:ASN244 4.3 36.2 1.0 O A:HOH743 4.3 54.1 1.0 O A:HOH742 4.3 56.4 1.0 OD1 A:ASP239 4.3 43.6 1.0 CB A:ASP259 4.3 38.4 1.0 OG A:SER262 4.4 54.5 1.0 O A:HOH627 4.5 42.6 1.0 OG A:SER121 4.7 68.2 1.0 CD1 A:PHE122 4.8 61.9 1.0 CE A:LYS241 5.0 40.6 1.0 O A:ASP259 5.0 39.1 1.0

Manganese binding site 2 out of 3 in the Crystal Structure of DYRK1B in Complex with AZ191


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of DYRK1B in Complex with AZ191 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn503 b:92.0 occ:1.00 O A:HOH709 2.0 66.1 1.0 O A:HOH708 2.2 74.1 1.0 NE2 A:HIS179 2.2 63.0 1.0 OE2 A:GLU160 2.7 72.6 1.0 OE1 A:GLU160 2.9 77.1 1.0 CE1 A:HIS179 3.1 60.1 1.0 CD A:GLU160 3.2 69.2 1.0 CD2 A:HIS179 3.2 54.9 1.0 ND1 A:HIS179 4.3 55.8 1.0 CG A:HIS179 4.4 53.0 1.0 CG A:GLU160 4.8 56.1 1.0 O A:HOH752 4.9 53.8 1.0

Manganese binding site 3 out of 3 in the Crystal Structure of DYRK1B in Complex with AZ191


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Crystal Structure of DYRK1B in Complex with AZ191 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn504 b:88.9 occ:1.00 O A:HOH665 2.1 69.8 1.0 O A:THR308 2.4 41.8 1.0 O A:HOH771 2.5 68.5 1.0 O A:HOH670 2.6 58.5 1.0 C A:THR308 3.4 38.0 1.0 CA A:THR308 3.8 36.7 1.0 CB A:THR308 3.8 44.6 1.0 NH2 A:ARG207 4.0 45.6 1.0 O A:ARG207 4.4 37.1 1.0 O A:HOH749 4.4 62.1 1.0 CZ A:ARG207 4.4 50.1 1.0 O A:HOH688 4.4 55.4 1.0 N A:GLY309 4.7 37.0 1.0 NH1 A:ARG207 4.7 49.3 1.0 OG1 A:THR308 4.8 36.4 1.0 CG2 A:THR308 4.8 44.8 1.0 O A:PHE206 4.9 43.3 1.0 NE A:ARG207 4.9 49.2 1.0 C A:ARG207 5.0 37.5 1.0

P.Grygier, K.Pustelny, G.Dubin, A.Czarna. Structural Perspective on the Design of Selective DYRK1B Inhibitors To Be Published.