Chlorine in PDB 7zzs: HDAC2 Complexed with An Inhibitory Ligand

All present enzymatic activity of HDAC2 Complexed with An Inhibitory Ligand:
3.5.1.98;

The structure of HDAC2 Complexed with An Inhibitory Ligand, PDB code: 7zzs 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)	48.49 / 1.88
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	92.497, 98.658, 139.192, 90, 90, 90
R / Rfree (%)	16.6 / 20.7

The structure of HDAC2 Complexed with An Inhibitory Ligand also contains other interesting chemical elements:

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

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

Chlorine binding site 1 out of 3 in the HDAC2 Complexed with An Inhibitory Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of HDAC2 Complexed with An Inhibitory Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl609 b:42.4 occ:0.93 CL11 A:KK0609 0.0 42.4 0.9 C10 A:KK0609 1.7 37.6 0.9 C9 A:KK0609 2.7 33.1 0.9 C12 A:KK0609 2.7 30.4 0.9 H21 A:KK0609 2.8 32.7 0.9 H22 A:KK0609 2.8 32.2 0.9 SG A:CYS156 3.5 31.7 1.0 N1 A:SHH607 3.6 25.0 1.0 HN1 A:SHH607 3.6 25.7 1.0 O1 A:SHH607 3.8 32.0 1.0 O A:GLY143 3.9 28.4 1.0 CD2 A:HIS145 3.9 26.6 1.0 N A:GLY306 4.0 22.9 1.0 HO1 A:SHH607 4.0 53.5 0.0 C8 A:KK0609 4.0 32.5 0.9 C13 A:KK0609 4.0 30.9 0.9 C1 A:SHH607 4.0 24.8 1.0 C A:GLY305 4.1 25.5 1.0 NE2 A:HIS145 4.2 26.8 1.0 O A:GLY154 4.3 29.2 1.0 CA A:LEU144 4.3 26.9 1.0 H21 A:SHH607 4.3 27.9 1.0 CA A:GLY305 4.4 25.8 1.0 CA A:GLY306 4.5 23.7 1.0 CD2 A:HIS146 4.5 25.6 1.0 C7 A:KK0609 4.5 30.7 0.9 H22 A:SHH607 4.5 27.8 1.0 N A:HIS145 4.5 28.4 1.0 O2 A:SHH607 4.5 25.4 1.0 C2 A:SHH607 4.6 28.2 1.0 O A:GLY305 4.7 25.0 1.0 C A:GLY143 4.7 29.6 1.0 H20 A:KK0609 4.7 32.2 0.9 H23 A:KK0609 4.7 31.4 0.9 C A:LEU144 4.8 29.2 1.0 OD1 A:ASP181 4.8 23.7 1.0 CE A:MET35 4.9 34.1 1.0 NE2 A:GLN265 4.9 23.0 1.0 NE2 A:HIS146 4.9 26.8 1.0 OH A:TYR308 5.0 30.0 1.0 N A:LEU144 5.0 28.4 1.0 CG A:LEU144 5.0 28.6 1.0

Chlorine binding site 2 out of 3 in the HDAC2 Complexed with An Inhibitory Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of HDAC2 Complexed with An Inhibitory Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl613 b:37.5 occ:0.77 CL11 B:KK0613 0.0 37.5 0.8 C10 B:KK0613 1.7 26.5 0.8 C9 B:KK0613 2.7 25.3 0.8 C12 B:KK0613 2.7 27.4 0.8 H21 B:KK0613 2.8 25.9 0.8 H22 B:KK0613 2.8 26.9 0.8 SG B:CYS156 3.6 31.8 1.0 N1 B:SHH610 3.7 32.6 1.0 O1 B:SHH610 3.7 33.3 1.0 HN1 B:SHH610 3.8 31.8 1.0 N B:GLY306 3.9 24.5 1.0 O B:GLY143 3.9 27.8 1.0 HO1 B:SHH610 3.9 53.5 0.0 CD2 B:HIS145 4.0 27.0 1.0 C8 B:KK0613 4.0 26.9 0.8 C13 B:KK0613 4.0 25.6 0.8 C1 B:SHH610 4.0 33.6 1.0 C B:GLY305 4.1 25.9 1.0 NE2 B:HIS145 4.2 29.7 1.0 CA B:LEU144 4.3 27.1 1.0 O B:GLY154 4.3 25.4 1.0 CA B:GLY305 4.4 24.5 1.0 CA B:GLY306 4.4 24.2 1.0 O2 B:SHH610 4.4 28.5 1.0 H21 B:SHH610 4.5 31.1 1.0 C7 B:KK0613 4.5 24.3 0.8 H22 B:SHH610 4.5 31.3 1.0 N B:HIS145 4.6 26.8 1.0 CD2 B:HIS146 4.6 31.6 1.0 C2 B:SHH610 4.6 30.3 1.0 O B:GLY305 4.7 25.3 1.0 H20 B:KK0613 4.7 26.4 0.8 H23 B:KK0613 4.7 26.1 0.8 C B:GLY143 4.7 26.8 1.0 CE B:MET35 4.8 30.3 1.0 C B:LEU144 4.9 28.2 1.0 OD1 B:ASP181 4.9 25.7 1.0 CG B:LEU144 4.9 32.8 1.0 OH B:TYR308 5.0 26.6 1.0 NE2 B:GLN265 5.0 24.1 1.0 N B:LEU144 5.0 24.5 1.0

Chlorine binding site 3 out of 3 in the HDAC2 Complexed with An Inhibitory Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of HDAC2 Complexed with An Inhibitory Ligand within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl608 b:46.8 occ:0.57 CL11 C:KK0608 0.0 46.8 0.6 C10 C:KK0608 1.7 42.2 0.6 C12 C:KK0608 2.7 34.1 0.6 C9 C:KK0608 2.7 29.6 0.6 H22 C:KK0608 2.8 34.3 0.6 H21 C:KK0608 2.8 33.4 0.6 SG C:CYS156 3.5 44.4 1.0 N1 C:SHH607 3.5 44.0 1.0 HN1 C:SHH607 3.6 41.4 1.0 O1 C:SHH607 3.6 40.3 1.0 HO1 C:SHH607 3.7 53.5 0.0 N C:GLY306 3.8 43.1 1.0 CD2 C:HIS145 3.9 39.6 1.0 O C:GLY143 3.9 43.6 1.0 C13 C:KK0608 4.0 38.8 0.6 C8 C:KK0608 4.0 30.5 0.6 C1 C:SHH607 4.0 45.0 1.0 NE2 C:HIS145 4.1 39.3 1.0 C C:GLY305 4.1 43.5 1.0 O C:GLY154 4.3 40.4 1.0 CA C:GLY306 4.3 43.2 1.0 CA C:LEU144 4.4 41.3 1.0 CA C:GLY305 4.4 41.6 1.0 H22 C:SHH607 4.5 44.2 1.0 CD2 C:HIS146 4.5 40.7 1.0 O2 C:SHH607 4.5 44.3 1.0 C7 C:KK0608 4.5 33.9 0.6 H21 C:SHH607 4.6 43.9 1.0 N C:HIS145 4.6 37.9 1.0 C2 C:SHH607 4.6 43.8 1.0 O C:GLY305 4.7 40.4 1.0 CE C:MET35 4.7 51.1 1.0 H23 C:KK0608 4.7 36.2 0.6 H20 C:KK0608 4.7 32.7 0.6 C C:GLY143 4.8 44.1 1.0 OD1 C:ASP181 4.9 41.6 1.0 OH C:TYR308 4.9 46.5 1.0 NE2 C:GLN265 4.9 37.7 1.0 C C:LEU144 4.9 39.5 1.0 NE2 C:HIS146 5.0 42.2 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