Iron 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:

Chlorine	(Cl)	4 atoms
Zinc	(Zn)	2 atoms

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

Iron 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 Iron with other atoms in the Fe binding site number 1 of Inhibitors of Jumonjic Domain-Containing Histone Demethylases within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1354 b:38.2 occ:1.00 OE2 A:GLU190 2.1 36.4 1.0 N05 A:5YQ1353 2.1 39.8 1.0 NE2 A:HIS188 2.2 35.3 1.0 O A:HOH2113 2.2 42.0 1.0 NE2 A:HIS276 2.2 32.9 1.0 N11 A:5YQ1353 2.4 44.6 1.0 C06 A:5YQ1353 3.0 50.2 1.0 C10 A:5YQ1353 3.0 51.6 1.0 CE1 A:HIS188 3.0 34.5 1.0 CD A:GLU190 3.1 35.7 1.0 C04 A:5YQ1353 3.1 41.9 1.0 CE1 A:HIS276 3.1 31.3 1.0 CD2 A:HIS188 3.2 34.6 1.0 CD2 A:HIS276 3.2 32.7 1.0 C12 A:5YQ1353 3.4 55.7 1.0 OE1 A:GLU190 3.5 32.5 1.0 N16 A:5YQ1353 3.7 58.3 1.0 ND1 A:HIS188 4.2 35.2 1.0 C15 A:5YQ1353 4.2 54.5 1.0 ND1 A:HIS276 4.3 31.7 1.0 CG A:HIS188 4.3 31.3 1.0 C01 A:5YQ1353 4.3 50.1 1.0 CG A:HIS276 4.4 31.2 1.0 CG A:GLU190 4.4 32.7 1.0 C03 A:5YQ1353 4.4 42.6 1.0 N13 A:5YQ1353 4.5 52.1 1.0 OG A:SER196 4.5 38.4 1.0 C14 A:5YQ1353 4.8 53.3 1.0 C02 A:5YQ1353 4.9 50.3 1.0

Iron 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 Iron with other atoms in the Fe binding site number 2 of Inhibitors of Jumonjic Domain-Containing Histone Demethylases within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1355 b:40.0 occ:1.00 OE2 B:GLU190 2.1 38.0 1.0 N05 B:5YQ1354 2.1 42.8 1.0 NE2 B:HIS188 2.2 36.2 1.0 O B:HOH2109 2.2 44.8 1.0 NE2 B:HIS276 2.3 33.6 1.0 N11 B:5YQ1354 2.4 46.9 1.0 C06 B:5YQ1354 3.0 52.7 1.0 C10 B:5YQ1354 3.0 54.5 1.0 C04 B:5YQ1354 3.1 44.0 1.0 CD B:GLU190 3.1 37.3 1.0 CD2 B:HIS188 3.1 36.8 1.0 CE1 B:HIS276 3.1 32.2 1.0 CE1 B:HIS188 3.2 37.3 1.0 CD2 B:HIS276 3.3 31.4 1.0 C12 B:5YQ1354 3.3 55.8 1.0 OE1 B:GLU190 3.5 37.2 1.0 N16 B:5YQ1354 3.6 65.7 1.0 O B:HOH2110 4.2 62.3 1.0 C15 B:5YQ1354 4.2 53.7 1.0 ND1 B:HIS188 4.2 36.4 1.0 CG B:HIS188 4.3 32.3 1.0 ND1 B:HIS276 4.3 34.2 1.0 C01 B:5YQ1354 4.3 51.1 1.0 C03 B:5YQ1354 4.4 45.4 1.0 CG B:GLU190 4.4 32.3 1.0 CG B:HIS276 4.4 30.7 1.0 N13 B:5YQ1354 4.5 53.0 1.0 OG B:SER196 4.6 40.6 1.0 C14 B:5YQ1354 4.8 55.5 1.0 O B:HOH2115 4.8 61.6 1.0 C02 B:5YQ1354 4.9 50.3 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