Nickel in PDB 5fjh: Crystal Structure of Human JMJD2C Catalytic Domain in Complex with Epitherapuetic Compound 2-(((2-((2-( Dimethylamino)Ethyl) (Ethyl)Amino)-2-Oxoethyl)Amino)Methyl) Isonicotinic Acid

The structure of Crystal Structure of Human JMJD2C Catalytic Domain in Complex with Epitherapuetic Compound 2-(((2-((2-( Dimethylamino)Ethyl) (Ethyl)Amino)-2-Oxoethyl)Amino)Methyl) Isonicotinic Acid, PDB code: 5fjh was solved by V.Cecatiello, S.Pasqualato, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.767 / 2.10
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	89.240, 95.920, 100.430, 90.00, 90.00, 90.00
R / Rfree (%)	18.47 / 22.49

The structure of Crystal Structure of Human JMJD2C Catalytic Domain in Complex with Epitherapuetic Compound 2-(((2-((2-( Dimethylamino)Ethyl) (Ethyl)Amino)-2-Oxoethyl)Amino)Methyl) Isonicotinic Acid also contains other interesting chemical elements:

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

The binding sites of Nickel atom in the Crystal Structure of Human JMJD2C Catalytic Domain in Complex with Epitherapuetic Compound 2-(((2-((2-( Dimethylamino)Ethyl) (Ethyl)Amino)-2-Oxoethyl)Amino)Methyl) Isonicotinic Acid (pdb code 5fjh). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 2 binding sites of Nickel where determined in the Crystal Structure of Human JMJD2C Catalytic Domain in Complex with Epitherapuetic Compound 2-(((2-((2-( Dimethylamino)Ethyl) (Ethyl)Amino)-2-Oxoethyl)Amino)Methyl) Isonicotinic Acid, PDB code: 5fjh:
Jump to Nickel binding site number: 1; 2;

Nickel binding site 1 out of 2 in the Crystal Structure of Human JMJD2C Catalytic Domain 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 Nickel with other atoms in the Ni binding site number 1 of Crystal Structure of Human JMJD2C Catalytic Domain 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:Ni1348 b:22.6 occ:1.00 OE2 A:GLU192 2.1 21.4 1.0 O A:HOH2178 2.2 29.7 1.0 NE2 A:HIS190 2.2 23.0 1.0 N A:MMK1349 2.2 28.7 1.0 NAR A:MMK1349 2.2 24.4 1.0 NE2 A:HIS278 2.3 15.7 1.0 CAL A:MMK1349 2.9 27.9 1.0 CAM A:MMK1349 2.9 26.1 1.0 CE1 A:HIS278 3.0 15.7 1.0 CE1 A:HIS190 3.1 22.5 1.0 CD A:GLU192 3.1 21.5 1.0 CA A:MMK1349 3.1 31.6 1.0 CD2 A:HIS190 3.2 22.6 1.0 CAQ A:MMK1349 3.2 22.2 1.0 OE1 A:GLU192 3.4 21.8 1.0 CD2 A:HIS278 3.4 14.8 1.0 ND1 A:HIS190 4.2 20.3 1.0 ND1 A:HIS278 4.2 15.4 1.0 CAN A:MMK1349 4.3 25.9 1.0 CG A:HIS190 4.3 20.9 1.0 C A:MMK1349 4.4 35.3 1.0 CG A:GLU192 4.4 17.9 1.0 CG A:HIS278 4.4 15.0 1.0 CAP A:MMK1349 4.5 23.7 1.0 OG A:SER198 4.5 20.4 1.0 O A:MMK1349 4.6 35.2 1.0 O A:HOH2184 4.7 37.5 1.0 CAO A:MMK1349 4.9 27.3 1.0

Nickel binding site 2 out of 2 in the Crystal Structure of Human JMJD2C Catalytic Domain 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 Nickel with other atoms in the Ni binding site number 2 of Crystal Structure of Human JMJD2C Catalytic Domain 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:Ni1348 b:21.4 occ:1.00 OE2 B:GLU192 2.1 19.4 1.0 O B:HOH2162 2.2 23.5 1.0 NE2 B:HIS278 2.2 17.7 1.0 N B:MMK1349 2.2 26.6 1.0 NE2 B:HIS190 2.2 22.3 1.0 NAR B:MMK1349 2.2 21.4 1.0 CAL B:MMK1349 3.0 27.4 1.0 CAM B:MMK1349 3.0 25.7 1.0 CE1 B:HIS278 3.0 18.0 1.0 CE1 B:HIS190 3.1 19.3 1.0 CD B:GLU192 3.1 20.8 1.0 CA B:MMK1349 3.2 32.1 1.0 CAQ B:MMK1349 3.2 20.6 1.0 CD2 B:HIS190 3.2 20.4 1.0 CD2 B:HIS278 3.3 14.7 1.0 OE1 B:GLU192 3.5 22.1 1.0 ND1 B:HIS278 4.2 18.3 1.0 ND1 B:HIS190 4.2 20.9 1.0 CG B:HIS278 4.3 14.1 1.0 CG B:HIS190 4.3 20.0 1.0 CAN B:MMK1349 4.3 25.7 1.0 CG B:GLU192 4.5 19.2 1.0 C B:MMK1349 4.5 35.5 1.0 CAP B:MMK1349 4.5 22.2 1.0 OG B:SER198 4.5 16.0 1.0 O B:HOH2169 4.7 34.7 1.0 O B:MMK1349 4.8 36.1 1.0 CAO B:MMK1349 4.9 24.0 1.0

V.Cecatiello, S.Pasqualato. Crystal Structures of Human JMJD2C Catalytic Domain Bound to Inhibitors To Be Published.