Calcium in PDB 7zzu: Inhibitory Ligand Binding to HDAC2

All present enzymatic activity of Inhibitory Ligand Binding to HDAC2:
3.5.1.98;

The structure of Inhibitory Ligand Binding to HDAC2, PDB code: 7zzu was solved by A.Cleasby, D.Tisi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.45 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	92.35, 98.352, 139.291, 90, 90, 90
R / Rfree (%)	15.4 / 18.2

The structure of Inhibitory Ligand Binding to HDAC2 also contains other interesting chemical elements:

Zinc	(Zn)	3 atoms
Sodium	(Na)	3 atoms

The binding sites of Calcium atom in the Inhibitory Ligand Binding to HDAC2 (pdb code 7zzu). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Inhibitory Ligand Binding to HDAC2, PDB code: 7zzu:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Inhibitory Ligand Binding to HDAC2


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Inhibitory Ligand Binding to HDAC2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca611 b:11.2 occ:1.00 OD1 A:ASP179 2.6 9.7 1.0 O A:ASP181 2.6 8.0 1.0 O A:PHE203 2.7 9.5 1.0 O A:HIS183 2.8 9.9 1.0 OG A:SER202 2.9 11.3 1.0 O A:ASP179 2.9 9.2 1.0 CG A:ASP179 3.3 9.6 1.0 C A:ASP179 3.5 9.3 1.0 C A:ASP181 3.6 8.8 1.0 C A:PHE203 3.6 10.6 1.0 N A:ASP181 3.7 8.2 1.0 C A:HIS183 3.7 9.9 1.0 CB A:ASP179 3.8 9.5 1.0 CB A:HIS204 3.8 10.6 1.0 N A:PHE203 3.9 10.8 1.0 CA A:ASP181 4.0 8.0 1.0 CB A:ASP181 4.0 7.8 1.0 CB A:SER202 4.1 11.1 1.0 N A:ILE180 4.1 8.8 1.0 C A:ILE180 4.1 8.9 1.0 OD2 A:ASP179 4.2 10.5 1.0 CA A:ILE180 4.3 9.2 1.0 CA A:ASP179 4.3 9.1 1.0 CA A:SER202 4.3 10.7 1.0 CA A:HIS204 4.3 11.0 1.0 ND1 A:HIS204 4.3 12.1 1.0 CA A:HIS184 4.4 10.2 1.0 N A:HIS184 4.4 10.2 1.0 N A:GLY185 4.4 11.0 1.0 N A:HIS204 4.4 10.6 1.0 N A:HIS183 4.4 9.2 1.0 CA A:PHE203 4.4 11.2 1.0 C A:SER202 4.4 10.8 1.0 O A:HOH759 4.6 12.3 1.0 CG A:HIS204 4.6 11.4 1.0 C A:ILE182 4.6 9.5 1.0 N A:ILE182 4.7 8.4 1.0 C A:HIS184 4.7 11.2 1.0 CA A:HIS183 4.7 9.8 1.0 O A:ILE180 4.9 9.8 1.0 O A:ILE182 5.0 10.9 1.0 CE1 A:HIS145 5.0 9.8 1.0 CA A:ILE182 5.0 9.8 1.0

Calcium binding site 2 out of 3 in the Inhibitory Ligand Binding to HDAC2


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Inhibitory Ligand Binding to HDAC2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca608 b:12.9 occ:1.00 O B:ASP181 2.6 10.7 1.0 OD1 B:ASP179 2.6 10.0 1.0 O B:PHE203 2.6 11.9 1.0 O B:HIS183 2.8 10.2 1.0 O B:ASP179 2.8 10.4 1.0 OG B:SER202 2.9 11.9 1.0 CG B:ASP179 3.3 10.0 1.0 C B:ASP179 3.4 10.6 1.0 C B:ASP181 3.6 10.1 1.0 C B:PHE203 3.6 12.2 1.0 N B:ASP181 3.7 9.6 1.0 C B:HIS183 3.8 11.2 1.0 CB B:ASP179 3.8 9.5 1.0 N B:PHE203 3.8 11.4 1.0 CB B:HIS204 3.9 11.4 1.0 CA B:ASP181 4.0 9.8 1.0 CB B:ASP181 4.0 9.9 1.0 N B:ILE180 4.1 9.7 1.0 OD2 B:ASP179 4.1 12.1 1.0 C B:ILE180 4.1 9.6 1.0 CB B:SER202 4.1 12.4 1.0 CA B:ILE180 4.2 10.2 1.0 CA B:ASP179 4.3 9.4 1.0 ND1 B:HIS204 4.3 11.4 1.0 CA B:HIS204 4.4 11.8 1.0 CA B:PHE203 4.4 12.0 1.0 CA B:SER202 4.4 11.7 1.0 N B:HIS204 4.4 12.3 1.0 N B:HIS183 4.4 11.4 1.0 N B:GLY185 4.4 12.8 1.0 CA B:HIS184 4.4 12.6 1.0 N B:HIS184 4.5 12.4 1.0 C B:SER202 4.5 12.5 1.0 O B:HOH744 4.6 15.3 1.0 CG B:HIS204 4.6 11.5 1.0 C B:ILE182 4.6 11.4 1.0 N B:ILE182 4.7 10.4 1.0 CA B:HIS183 4.7 11.3 1.0 C B:HIS184 4.8 12.6 1.0 O B:ILE180 4.9 10.3 1.0 O B:ILE182 5.0 12.0 1.0 CE1 B:HIS145 5.0 10.8 1.0

Calcium binding site 3 out of 3 in the Inhibitory Ligand Binding to HDAC2


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Inhibitory Ligand Binding to HDAC2 within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca604 b:19.3 occ:1.00 O C:ASP181 2.6 17.9 1.0 O C:PHE203 2.6 17.9 1.0 OD1 C:ASP179 2.7 17.8 1.0 O C:HIS183 2.8 16.7 1.0 O C:ASP179 2.9 17.6 1.0 OG C:SER202 3.0 18.6 1.0 CG C:ASP179 3.4 17.9 1.0 C C:ASP179 3.5 17.9 1.0 C C:ASP181 3.5 18.2 1.0 C C:PHE203 3.6 19.6 1.0 C C:HIS183 3.7 17.3 1.0 N C:ASP181 3.7 18.5 1.0 CB C:ASP179 3.8 17.5 1.0 N C:PHE203 3.8 18.9 1.0 CB C:HIS204 3.8 20.1 1.0 CA C:ASP181 4.0 18.6 1.0 CB C:ASP181 4.1 17.8 1.0 N C:ILE180 4.1 18.0 1.0 C C:ILE180 4.1 19.1 1.0 CB C:SER202 4.2 18.5 1.0 OD2 C:ASP179 4.2 18.2 1.0 CA C:ILE180 4.3 18.6 1.0 CA C:ASP179 4.3 17.1 1.0 ND1 C:HIS204 4.3 20.0 1.0 CA C:HIS204 4.4 20.6 1.0 N C:HIS183 4.4 17.8 1.0 CA C:PHE203 4.4 19.7 1.0 CA C:HIS184 4.4 18.1 1.0 N C:HIS204 4.4 20.2 1.0 CA C:SER202 4.4 18.8 1.0 N C:HIS184 4.4 17.9 1.0 N C:GLY185 4.4 18.2 1.0 C C:SER202 4.5 19.2 1.0 O C:HOH731 4.5 19.1 1.0 C C:ILE182 4.6 18.2 1.0 CG C:HIS204 4.6 20.2 1.0 N C:ILE182 4.6 18.2 1.0 CA C:HIS183 4.7 17.6 1.0 C C:HIS184 4.8 18.4 1.0 O C:ILE180 4.9 19.3 1.0 O C:ILE182 5.0 18.1 1.0 CE1 C:HIS145 5.0 16.5 1.0 CA C:ILE182 5.0 18.5 1.0

E.Tamanini, S.Miyamura, I.M.Buck, B.D.Cons, L.Dawson, C.East, T.Futamura, S.Goto, C.Griffiths-Jones, T.Hashimoto, T.D.Heightman, S.Ishikawa, H.Ito, Y.Kaneko, T.Kawato, K.Kondo, N.Kurihara, J.M.Mccarthy, Y.Mori, T.Nagase, Y.Nakaishi, J.Reeks, A.Sato, P.Schopf, K.Tai, T.Tamai, D.Tisi, A.J.Woolford. Fragment-Based Discovery of A Novel, Brain Penetrant, Orally Active HDAC2 Inhibitor. Acs Med.Chem.Lett. V. 13 1591 2022.
ISSN: ISSN 1948-5875
PubMed: 36262388
DOI: 10.1021/ACSMEDCHEMLETT.2C00272