Chlorine in PDB 4gd4: Crystal Structure of JMJD2A Complexed with Inhibitor

The structure of Crystal Structure of JMJD2A Complexed with Inhibitor, PDB code: 4gd4 was solved by O.N.F.King, T.Krojer, C.H.Arrowsmith, A.Edwards, C.Bountra, M.A.Mcdonough, C.J.Schofield, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	83.64 / 2.33
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	100.750, 150.030, 57.490, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 21.8

The structure of Crystal Structure of JMJD2A Complexed with Inhibitor 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 JMJD2A Complexed with Inhibitor (pdb code 4gd4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of JMJD2A Complexed with Inhibitor, PDB code: 4gd4:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of JMJD2A Complexed with Inhibitor


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 JMJD2A Complexed with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:74.6 occ:1.00 O A:GLU235 3.2 47.6 1.0 N A:LEU238 3.3 23.9 1.0 CA A:ALA236 3.3 35.9 1.0 N A:PHE237 3.5 29.9 1.0 C A:ALA236 3.5 33.2 1.0 CB A:LEU238 3.5 18.0 1.0 CG A:LEU238 3.6 20.9 1.0 CD1 A:LEU238 3.8 18.5 1.0 CA A:LEU238 4.0 21.2 1.0 C A:GLU235 4.0 49.3 1.0 N A:ALA236 4.1 40.9 1.0 O A:ALA236 4.2 31.2 1.0 CD2 A:PHE237 4.2 33.1 1.0 O A:HOH669 4.2 52.0 1.0 C A:PHE237 4.3 30.9 1.0 CA A:PHE237 4.4 29.2 1.0 CB A:ALA236 4.5 37.0 1.0 OH A:TYR275 4.5 23.9 1.0 CE2 A:PHE237 4.5 34.9 1.0 CG A:PHE237 4.7 32.4 1.0 CG A:GLU220 4.8 37.0 1.0 N A:ARG239 4.9 24.2 1.0 C A:LEU238 5.0 27.0 1.0 CD A:GLU220 5.0 46.1 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of JMJD2A Complexed with Inhibitor


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 JMJD2A Complexed with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:90.2 occ:1.00 NH1 B:ARG98 3.0 75.0 1.0 O B:TYR59 3.8 76.9 1.0 CE1 B:PHE202 3.9 53.5 1.0 CD1 B:PHE202 4.2 52.7 1.0 CZ B:PHE202 4.2 53.6 1.0 CZ B:ARG98 4.2 92.2 1.0 CE2 B:PHE283 4.6 55.9 1.0 CB B:TYR59 4.6 62.2 1.0 CE2 B:PHE202 4.7 56.0 1.0 CG B:PHE202 4.7 49.4 1.0 C B:TYR59 4.7 78.1 1.0 CD B:ARG98 4.9 80.2 1.0 CD2 B:PHE202 5.0 52.2 1.0 NE B:ARG98 5.0 86.7 1.0 NH2 B:ARG98 5.0 77.5 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of JMJD2A Complexed with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of JMJD2A Complexed with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl504 b:97.5 occ:1.00 NH2 B:ARG119 3.0 62.9 1.0 CB B:GLU113 3.4 64.9 1.0 N B:GLU116 3.7 43.9 1.0 CB B:GLU116 3.7 46.1 1.0 CB B:GLU115 4.1 48.0 1.0 CA B:GLU116 4.1 43.4 1.0 CZ B:ARG119 4.3 83.1 1.0 C B:GLU115 4.3 47.1 1.0 CA B:GLU113 4.5 64.0 1.0 N B:GLU113 4.6 67.6 1.0 O B:GLU113 4.6 65.7 1.0 CA B:GLU115 4.6 45.5 1.0 CG B:GLU116 4.7 53.9 1.0 C B:GLU113 4.7 65.7 1.0 N B:GLU115 4.8 46.3 1.0 OG B:SER112 4.9 92.6 1.0 OE1 B:GLU116 4.9 68.2 1.0 NH1 B:ARG119 4.9 81.5 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of JMJD2A Complexed with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of JMJD2A Complexed with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl505 b:57.2 occ:1.00 OG1 B:THR243 2.8 33.8 1.0 O B:PHE237 2.9 33.5 1.0 N B:MET242 3.0 30.7 1.0 O B:HOH609 3.2 29.4 1.0 N B:THR243 3.4 28.1 1.0 CB B:MET242 3.5 31.9 1.0 CA B:MET242 3.6 29.6 1.0 N B:LYS241 3.7 32.5 1.0 CB B:HIS240 3.7 32.3 1.0 C B:MET242 3.7 32.3 1.0 CB B:THR243 3.8 30.3 1.0 C B:PHE237 3.8 34.1 1.0 CA B:LEU238 3.9 25.1 1.0 CD1 B:PHE237 4.0 35.5 1.0 O B:LEU238 4.1 30.8 1.0 C B:HIS240 4.1 36.4 1.0 C B:LYS241 4.1 34.1 1.0 C B:LEU238 4.2 30.5 1.0 CA B:THR243 4.2 28.0 1.0 CG B:MET242 4.2 36.1 1.0 CA B:HIS240 4.2 31.0 1.0 N B:HIS240 4.3 30.8 1.0 N B:LEU238 4.3 27.9 1.0 CA B:LYS241 4.3 31.2 1.0 CG B:HIS240 4.5 36.3 1.0 O B:HOH633 4.6 61.5 1.0 ND1 B:HIS240 4.6 38.9 1.0 CE1 B:PHE237 4.6 36.3 1.0 O B:MET242 4.7 33.9 1.0 O B:HIS240 4.8 37.9 1.0 CD2 B:LEU238 4.8 24.8 1.0 SD B:MET242 4.8 43.4 1.0 CG B:PHE237 4.9 33.4 1.0 CA B:PHE237 5.0 30.9 1.0

O.N.F.King, T.Krojer, C.H.Arrowsmith, A.Edwards, C.Bountra, M.A.Mcdonough, C.J.Schofield, Structural Genomics Consortium (Sgc). Crystal Structure of JMJD2A Complexed with Inhibitor To Be Published.