Chlorine 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:

Nickel	(Ni)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1351 b:28.6 occ:1.00 O A:HOH2171 3.1 28.0 1.0 O A:HOH2137 3.1 27.3 1.0 NE1 A:TRP183 3.1 20.4 1.0 CG A:ASN126 3.7 29.8 1.0 CB A:ASN126 3.8 23.1 1.0 CG A:PRO111 3.8 21.2 1.0 CE2 A:TRP183 3.8 20.4 1.0 OD1 A:ASN126 3.9 30.1 1.0 CZ2 A:TRP183 3.9 20.1 1.0 ND2 A:ASN126 4.1 23.4 1.0 CB A:PRO111 4.1 22.1 1.0 CD A:PRO111 4.1 20.6 1.0 CD1 A:TRP183 4.3 19.9 1.0 O A:HOH2139 4.5 33.8 1.0 CD A:LYS184 4.7 22.9 1.0 O A:HOH2107 4.7 31.2 1.0 O A:LYS122 4.9 28.8 1.0 O A:HOH2145 5.0 24.4 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1351 b:23.4 occ:1.00 O B:HOH2155 2.9 22.2 1.0 O B:HOH2125 3.2 31.7 1.0 NE1 B:TRP183 3.2 16.2 1.0 CG B:ASN126 3.7 25.5 1.0 CB B:ASN126 3.8 19.9 1.0 CZ2 B:TRP183 3.8 19.6 1.0 CE2 B:TRP183 3.9 15.8 1.0 ND2 B:ASN126 3.9 23.9 1.0 CG B:PRO111 3.9 16.5 1.0 OD1 B:ASN126 4.1 30.6 1.0 CB B:PRO111 4.2 17.1 1.0 CD B:PRO111 4.2 21.3 1.0 CD1 B:TRP183 4.4 16.3 1.0 CD B:LYS184 4.7 19.5 1.0 O B:LYS122 4.8 22.0 1.0 O B:HOH2101 4.8 24.5 1.0

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