Zinc in PDB 5anq: Inhibitors of Jumonjic Domain-Containing Histone Demethylases

All present enzymatic activity of Inhibitors of Jumonjic Domain-Containing Histone Demethylases:
1.14.11.27;

The structure of Inhibitors of Jumonjic Domain-Containing Histone Demethylases, PDB code: 5anq was solved by M.Roatsch, D.Robaa, M.Pippel, J.E.Nettleship, Y.Reddivari, L.E.Bird, I.Hoffmann, H.Franz, R.J.Owens, R.Schuele, R.Flaig, W.Sippl, M.Jung, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.76 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	100.694, 149.271, 57.527, 90.00, 90.00, 90.00
R / Rfree (%)	18.939 / 23.242

The structure of Inhibitors of Jumonjic Domain-Containing Histone Demethylases also contains other interesting chemical elements:

Iron	(Fe)	2 atoms
Chlorine	(Cl)	4 atoms

The binding sites of Zinc atom in the Inhibitors of Jumonjic Domain-Containing Histone Demethylases (pdb code 5anq). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Inhibitors of Jumonjic Domain-Containing Histone Demethylases, PDB code: 5anq:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Inhibitors of Jumonjic Domain-Containing Histone Demethylases


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Inhibitors of Jumonjic Domain-Containing Histone Demethylases within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1357 b:41.6 occ:1.00 NE2 A:HIS240 2.1 38.7 1.0 SG A:CYS306 2.2 43.7 1.0 SG A:CYS234 2.3 39.3 1.0 SG A:CYS308 2.4 43.3 1.0 CE1 A:HIS240 3.0 36.8 1.0 CD2 A:HIS240 3.1 36.9 1.0 CB A:CYS306 3.2 42.8 1.0 CB A:CYS234 3.3 42.7 1.0 CB A:CYS308 3.5 50.9 1.0 N A:CYS308 3.9 62.4 1.0 CA A:CYS306 4.0 45.8 1.0 CA A:CYS308 4.1 55.7 1.0 ND1 A:HIS240 4.1 37.5 1.0 CG A:HIS240 4.2 36.5 1.0 CG A:ARG309 4.3 77.0 1.0 O A:HOH2165 4.4 50.4 1.0 C A:CYS306 4.4 49.0 1.0 N A:SER307 4.4 62.2 1.0 N A:ARG309 4.5 61.6 1.0 C A:CYS308 4.5 58.9 1.0 CA A:CYS234 4.6 44.4 1.0 CD A:ARG309 4.8 76.8 1.0 O A:ALA236 4.8 32.5 1.0 CB A:ARG309 4.9 74.9 1.0 CA A:PHE237 4.9 34.6 1.0 C A:SER307 4.9 71.3 1.0 C A:ALA236 5.0 36.4 1.0

Zinc binding site 2 out of 2 in the Inhibitors of Jumonjic Domain-Containing Histone Demethylases


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Inhibitors of Jumonjic Domain-Containing Histone Demethylases within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1358 b:44.0 occ:1.00 NE2 B:HIS240 2.1 43.3 1.0 SG B:CYS306 2.3 47.8 1.0 SG B:CYS234 2.3 43.2 1.0 SG B:CYS308 2.3 48.1 1.0 CD2 B:HIS240 3.1 38.9 1.0 CE1 B:HIS240 3.1 38.1 1.0 CB B:CYS234 3.2 44.6 1.0 CB B:CYS306 3.3 47.9 1.0 CB B:CYS308 3.4 56.3 1.0 N B:CYS308 3.8 59.4 1.0 CA B:CYS306 4.0 49.8 1.0 CA B:CYS308 4.1 57.2 1.0 ND1 B:HIS240 4.2 40.5 1.0 CG B:HIS240 4.2 39.0 1.0 CG B:ARG309 4.3 68.7 1.0 N B:ARG309 4.5 61.6 1.0 C B:CYS306 4.5 55.2 1.0 N B:SER307 4.5 58.7 1.0 C B:CYS308 4.6 58.4 1.0 O B:ALA236 4.6 40.6 1.0 CA B:CYS234 4.7 50.3 1.0 CD B:ARG309 4.8 70.3 1.0 CA B:PHE237 4.8 41.3 1.0 C B:ALA236 4.9 41.2 1.0 NE B:ARG309 4.9 70.0 1.0 C B:SER307 5.0 68.5 1.0

M.Roatsch, D.Robaa, M.Pippel, J.E.Nettleship, Y.Reddivari, L.E.Bird, I.Hoffmann, H.Franz, R.J.Owens, R.Schole, R.Flaig, W.Sippl, M.Jung. Substituted 2-(2-Aminopyrimidin-4-Yl)Pyridine-4- Carboxylates As Potent Inhibitors of Jumonjic Domain- Containing Histone Demethylases. Fut.Med.Chem. V. 8 1553 2016.
ISSN: ISSN 1756-8919
PubMed: 26971619
DOI: 10.4155/FMC.15.188