Chlorine in PDB 4bis: JMJD2A Complexed with 8-Hydroxyquinoline-4-Carboxylic Acid

The structure of JMJD2A Complexed with 8-Hydroxyquinoline-4-Carboxylic Acid, PDB code: 4bis was solved by R.Chowdhury, C.Thinnes, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.187 / 2.49
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	100.690, 150.150, 57.450, 90.00, 90.00, 90.00
R / Rfree (%)	19.25 / 22.44

The structure of JMJD2A Complexed with 8-Hydroxyquinoline-4-Carboxylic Acid also contains other interesting chemical elements:

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

The binding sites of Chlorine atom in the JMJD2A Complexed with 8-Hydroxyquinoline-4-Carboxylic Acid (pdb code 4bis). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the JMJD2A Complexed with 8-Hydroxyquinoline-4-Carboxylic Acid, PDB code: 4bis:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the JMJD2A Complexed with 8-Hydroxyquinoline-4-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of JMJD2A Complexed with 8-Hydroxyquinoline-4-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:65.3 occ:1.00 N A:GLY229 2.8 31.7 1.0 CA A:GLY229 3.2 32.1 1.0 N A:SER230 3.2 33.9 1.0 C A:PHE227 3.5 30.4 1.0 C A:GLY229 3.7 34.2 1.0 CA A:PHE227 3.7 30.2 1.0 N A:PRO228 3.7 30.8 1.0 O A:PHE227 3.8 30.2 1.0 OG A:SER230 3.9 35.0 1.0 C A:PRO228 3.9 32.0 1.0 CD A:PRO228 4.0 29.9 1.0 CB A:PHE227 4.2 29.2 1.0 CG A:PRO228 4.3 30.2 1.0 CA A:PRO228 4.4 30.6 1.0 CA A:SER230 4.4 33.5 1.0 CB A:SER230 4.5 33.3 1.0 CD1 A:PHE227 4.7 27.5 1.0 O A:PRO228 4.9 32.3 1.0 O A:GLY229 4.9 34.1 1.0 CG A:PHE227 4.9 28.6 1.0 O A:PHE226 5.0 32.7 1.0

Chlorine binding site 2 out of 2 in the JMJD2A Complexed with 8-Hydroxyquinoline-4-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of JMJD2A Complexed with 8-Hydroxyquinoline-4-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:60.2 occ:1.00 N B:GLY229 3.2 42.9 1.0 N B:SER230 3.4 43.3 1.0 CA B:GLY229 3.5 44.4 1.0 CA B:PHE227 3.5 39.2 1.0 C B:PHE227 3.5 39.5 1.0 OG B:SER230 3.6 41.5 1.0 CB B:PHE227 3.8 39.3 1.0 N B:PRO228 3.9 41.4 1.0 O B:PHE227 3.9 39.1 1.0 C B:GLY229 3.9 44.6 1.0 CD B:PRO228 4.1 41.5 1.0 C B:PRO228 4.2 42.1 1.0 CB B:SER230 4.4 40.8 1.0 CA B:SER230 4.5 42.4 1.0 CD2 B:PHE227 4.5 39.4 1.0 CG B:PRO228 4.5 41.7 1.0 CG B:PHE227 4.6 38.6 1.0 CA B:PRO228 4.6 41.8 1.0 O B:PHE226 4.7 41.8 1.0 N B:PHE227 4.9 39.4 1.0

R.J.Hopkinson, A.Tumber, C.Yapp, R.Chowdhury, W.Aik, K.H.Che, X.S.Li, J.B.L.Kristensen, O.N.F.King, M.C.Chan, K.K.Yeoh, H.Choi, L.J.Walport, C.C.Thinnes, J.T.Bush, C.Lejeune, A.M.Rydzik, N.R.Rose, E.A.Bagg, M.A.Mcdonough, T.J.Krojer, W.W.Yue, S.S.Ng, L.Olsen, P.E.Brennan, U.Oppermann, S. Muller, R.J.Klose, P.J.Ratcliffe, C.J.Schofield, A.Kawamura. 8-Hydroxyquinoline-5-Carboxylic Acid Is A Broad Spectrum 2-Oxoglutarate Oxygenase Inhibitor Which Causes Iron Translocation Chem.Rev. V. 4 3110 2013.
ISSN: ISSN 2041-6520
DOI: 10.1039/C3SC51122G