Chlorine in PDB 4ai9: JMJD2A Complexed with Daminozide

The structure of JMJD2A Complexed with Daminozide, PDB code: 4ai9 was solved by R.Chowdhury, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.62 / 2.25
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	100.476, 149.752, 57.533, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 23.7

The structure of JMJD2A Complexed with Daminozide 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 Daminozide (pdb code 4ai9). 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 Daminozide, PDB code: 4ai9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the JMJD2A Complexed with Daminozide


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 Daminozide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:76.1 occ:1.00 N A:GLY229 3.2 49.6 1.0 CA A:PHE227 3.6 45.9 1.0 C A:PHE227 3.6 46.9 1.0 CA A:GLY229 3.7 49.6 1.0 N A:PRO228 3.8 48.1 1.0 N A:SER230 3.8 49.2 1.0 CD A:PRO228 3.9 47.9 1.0 CB A:PHE227 4.0 46.4 1.0 O A:PHE227 4.1 46.9 1.0 C A:PRO228 4.3 48.6 1.0 CG A:PRO228 4.3 47.6 1.0 C A:GLY229 4.3 49.7 1.0 OG A:SER230 4.4 49.4 1.0 CD1 A:PHE227 4.5 45.5 1.0 CA A:PRO228 4.5 48.1 1.0 CB A:SER230 4.8 47.1 1.0 CG A:PHE227 4.8 46.6 1.0 O A:PHE226 4.8 48.7 1.0 CA A:SER230 4.9 48.1 1.0 N A:PHE227 4.9 46.2 1.0

Chlorine binding site 2 out of 2 in the JMJD2A Complexed with Daminozide


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 Daminozide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:86.0 occ:1.00 CA B:PHE227 3.4 37.7 1.0 N B:GLY229 3.6 38.7 1.0 C B:PHE227 3.6 37.0 1.0 N B:SER230 3.7 40.2 1.0 CB B:PHE227 3.7 37.6 1.0 CD1 B:PHE227 3.9 38.3 1.0 N B:PRO228 4.0 37.3 1.0 CA B:GLY229 4.0 40.7 1.0 OG B:SER230 4.0 40.0 1.0 O B:PHE227 4.0 36.8 1.0 CG B:PHE227 4.3 37.8 1.0 CD B:PRO228 4.3 37.2 1.0 C B:GLY229 4.4 40.6 1.0 C B:PRO228 4.5 39.3 1.0 CB B:SER230 4.5 36.8 1.0 O B:PHE226 4.7 39.2 1.0 CA B:SER230 4.7 38.7 1.0 CG B:PRO228 4.7 35.2 1.0 N B:PHE227 4.8 37.9 1.0 CA B:PRO228 4.8 38.3 1.0

N.R.Rose, E.C.Woon, A.Tumber, L.J.Walport, R.Chowdhury, X.S.Li, O.N.King, C.Lejeune, S.S.Ng, T.Krojer, M.C.Chan, A.M.Rydzik, R.J.Hopkinson, K.H.Che, M.Daniel, C.Strain-Damerell, C.Gileadi, G.Kochan, I.K.Leung, J.Dunford, K.K.Yeoh, P.J.Ratcliffe, N.Burgess-Brown, F.Von Delft, S.Muller, B.Marsden, P.E.Brennan, M.A.Mcdonough, U.Oppermann, R.J.Klose, C.J.Schofield, A.Kawamura. Plant Growth Regulator Daminozide Is A Selective Inhibitor of Human KDM2/7 Histone Demethylases. J. Med. Chem. V. 55 6639 2012.
ISSN: ISSN 1520-4804
PubMed: 22724510
DOI: 10.1021/JM300677J