Chlorine 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
Zinc	(Zn)	2 atoms

The binding sites of Chlorine atom in the Inhibitors of Jumonjic Domain-Containing Histone Demethylases (pdb code 5anq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Inhibitors of Jumonjic Domain-Containing Histone Demethylases, PDB code: 5anq:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Inhibitors of Jumonjic Domain-Containing Histone Demethylases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Inhibitors of Jumonjic Domain-Containing Histone Demethylases within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1358 b:75.4 occ:1.00 ND2 A:ASN124 3.7 40.4 1.0 CE A:LYS120 3.8 54.6 1.0 CD A:LYS120 4.1 52.7 1.0 CG A:LYS120 4.1 46.3 1.0 NZ A:LYS123 4.4 60.4 1.0 CD A:LYS123 4.4 54.6 1.0 CG A:ASN124 4.7 36.7 1.0 OD1 A:ASN124 4.8 42.3 1.0 CB A:LYS120 4.9 43.1 1.0

Chlorine binding site 2 out of 4 in the Inhibitors of Jumonjic Domain-Containing Histone Demethylases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Inhibitors of Jumonjic Domain-Containing Histone Demethylases within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1359 b:76.0 occ:1.00 N B:MET317 3.4 38.8 1.0 OG B:SER316 3.5 48.7 1.0 CA B:SER316 3.8 44.5 1.0 CH2 B:TRP332 3.9 48.7 1.0 C B:SER316 4.0 38.7 1.0 CB B:SER316 4.1 45.5 1.0 N B:ASP318 4.1 41.9 1.0 CZ2 B:TRP332 4.2 45.9 1.0 CA B:MET317 4.3 39.0 1.0 CB B:MET317 4.5 39.1 1.0 C B:MET317 4.7 38.3 1.0 CB B:ASP318 4.8 42.1 1.0 CA B:ASP318 4.9 40.9 1.0 O B:ILE315 5.0 40.9 1.0

Chlorine binding site 3 out of 4 in the Inhibitors of Jumonjic Domain-Containing Histone Demethylases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Inhibitors of Jumonjic Domain-Containing Histone Demethylases within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1360 b:77.7 occ:1.00 NH1 B:ARG41 3.7 64.0 1.0 NH2 B:ARG41 3.8 64.7 1.0 CZ B:ARG41 4.2 61.7 1.0

Chlorine binding site 4 out of 4 in the Inhibitors of Jumonjic Domain-Containing Histone Demethylases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Inhibitors of Jumonjic Domain-Containing Histone Demethylases within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1361 b:72.8 occ:1.00 O B:HOH2063 3.2 60.9 1.0 ND2 B:ASN102 3.5 55.0 1.0 CE B:LYS99 3.8 70.4 1.0 CB B:ASN102 3.9 47.7 1.0 CG B:ARG98 4.0 54.6 1.0 NZ B:LYS99 4.1 76.3 1.0 CG B:ASN102 4.2 54.9 1.0 CD B:ARG98 4.4 58.4 1.0 O B:ARG98 4.4 52.6 1.0 NE B:ARG98 4.5 61.4 1.0 CA B:LYS99 4.6 51.5 1.0 C B:ARG98 4.7 46.8 1.0 N B:LYS99 4.8 47.2 1.0 CD B:LYS99 4.8 71.2 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