Iron in PDB 4uf0: Crystal Structure of Jmjc Domain of Human Histone Demethylase Uty in Complex with Epitherapuetic Compound 2-(((2-((2-(Dimethylamino)Ethyl)(Ethyl)Amino)-2-Oxoethyl) Amino)Methyl)Isonicotinic Acid.

The structure of Crystal Structure of Jmjc Domain of Human Histone Demethylase Uty in Complex with Epitherapuetic Compound 2-(((2-((2-(Dimethylamino)Ethyl)(Ethyl)Amino)-2-Oxoethyl) Amino)Methyl)Isonicotinic Acid., PDB code: 4uf0 was solved by V.Srikannathasan, C.Johansson, C.Gileadi, K.Tobias, J.Kopec, F.Von Delft, C.H.Arrowsmith, C.Bountra, A.Edwards, U.Oppermann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	81.03 / 1.78
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.494, 110.458, 119.230, 90.00, 90.00, 90.00
R / Rfree (%)	14.857 / 21.517

The structure of Crystal Structure of Jmjc Domain of Human Histone Demethylase Uty in Complex with Epitherapuetic Compound 2-(((2-((2-(Dimethylamino)Ethyl)(Ethyl)Amino)-2-Oxoethyl) Amino)Methyl)Isonicotinic Acid. also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Iron atom in the Crystal Structure of Jmjc Domain of Human Histone Demethylase Uty in Complex with Epitherapuetic Compound 2-(((2-((2-(Dimethylamino)Ethyl)(Ethyl)Amino)-2-Oxoethyl) Amino)Methyl)Isonicotinic Acid. (pdb code 4uf0). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Jmjc Domain of Human Histone Demethylase Uty in Complex with Epitherapuetic Compound 2-(((2-((2-(Dimethylamino)Ethyl)(Ethyl)Amino)-2-Oxoethyl) Amino)Methyl)Isonicotinic Acid., PDB code: 4uf0:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Jmjc Domain of Human Histone Demethylase Uty in Complex with Epitherapuetic Compound 2-(((2-((2-(Dimethylamino)Ethyl)(Ethyl)Amino)-2-Oxoethyl) Amino)Methyl)Isonicotinic Acid.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Jmjc Domain of Human Histone Demethylase Uty in Complex with Epitherapuetic Compound 2-(((2-((2-(Dimethylamino)Ethyl)(Ethyl)Amino)-2-Oxoethyl) Amino)Methyl)Isonicotinic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe2267 b:27.4 occ:1.00 OE2 A:GLU1016 2.1 24.2 1.0 NAR A:MMK2268 2.3 24.4 1.0 O A:HOH2128 2.3 28.9 1.0 NE2 A:HIS1094 2.3 24.6 1.0 N A:MMK2268 2.3 30.0 1.0 NE2 A:HIS1014 2.3 26.4 1.0 CA A:MMK2268 3.1 32.5 1.0 CAM A:MMK2268 3.1 27.4 1.0 CAQ A:MMK2268 3.1 26.0 1.0 CAL A:MMK2268 3.1 31.0 1.0 CE1 A:HIS1094 3.2 26.4 1.0 CE1 A:HIS1014 3.2 24.8 1.0 CD A:GLU1016 3.2 24.1 1.0 CD2 A:HIS1094 3.3 25.8 1.0 CD2 A:HIS1014 3.4 28.2 1.0 OE1 A:GLU1016 3.7 24.6 1.0 O A:HOH2134 4.2 40.1 1.0 ND1 A:HIS1094 4.3 26.6 1.0 ND1 A:HIS1014 4.3 27.8 1.0 CG A:GLU1016 4.4 23.8 1.0 O A:HOH2126 4.4 40.6 1.0 CAN A:MMK2268 4.4 29.7 1.0 OG A:SER1022 4.4 30.6 1.0 O A:HOH2115 4.4 41.6 1.0 CG A:HIS1094 4.4 23.7 1.0 CG A:HIS1014 4.5 26.7 1.0 CAP A:MMK2268 4.5 25.7 1.0 C A:MMK2268 4.6 35.3 1.0 O A:MMK2268 5.0 37.6 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Jmjc Domain of Human Histone Demethylase Uty in Complex with Epitherapuetic Compound 2-(((2-((2-(Dimethylamino)Ethyl)(Ethyl)Amino)-2-Oxoethyl) Amino)Methyl)Isonicotinic Acid.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Jmjc Domain of Human Histone Demethylase Uty in Complex with Epitherapuetic Compound 2-(((2-((2-(Dimethylamino)Ethyl)(Ethyl)Amino)-2-Oxoethyl) Amino)Methyl)Isonicotinic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe2267 b:27.2 occ:1.00 OE2 B:GLU1016 2.1 28.2 1.0 O B:HOH2126 2.2 29.5 1.0 NAR B:MMK2268 2.3 24.9 1.0 N B:MMK2268 2.3 30.1 1.0 NE2 B:HIS1014 2.3 25.2 1.0 NE2 B:HIS1094 2.3 26.9 1.0 CAM B:MMK2268 3.1 32.1 1.0 CAL B:MMK2268 3.1 32.9 1.0 CE1 B:HIS1014 3.2 24.4 1.0 CA B:MMK2268 3.2 30.6 1.0 CAQ B:MMK2268 3.2 31.1 1.0 CD B:GLU1016 3.2 24.9 1.0 CE1 B:HIS1094 3.2 26.1 1.0 CD2 B:HIS1094 3.3 24.1 1.0 CD2 B:HIS1014 3.4 27.0 1.0 OE1 B:GLU1016 3.7 25.0 1.0 O B:HOH2131 4.2 35.4 1.0 ND1 B:HIS1014 4.3 24.7 1.0 ND1 B:HIS1094 4.4 28.0 1.0 CG B:GLU1016 4.4 23.6 1.0 O2 B:EDO2276 4.4 44.6 1.0 CAN B:MMK2268 4.4 33.9 1.0 CG B:HIS1094 4.4 26.4 1.0 CG B:HIS1014 4.5 25.2 1.0 O1 B:EDO2276 4.5 44.9 1.0 CAP B:MMK2268 4.5 31.2 1.0 OG B:SER1022 4.6 52.0 1.0 C B:MMK2268 4.6 39.1 1.0 CB B:SER1022 5.0 28.6 1.0

V.Srikannathasan, C.Johansson, C.Gileadi, K.Tobias, J.Kopec, F.Von Delft, C.H.Arrowsmith, C.Bountra, A.Edwards, U.Oppermann. Crystal Structure of Jmjc Domain of Human Histone Demethylase Uty in Complex with Epitherapuetic Compound 2-(((2-((2-(Dimethylamino)Ethyl)(Ethyl) Amino)-2-Oxoethyl)Amino)Methyl)Isonicotinic Acid. To Be Published.