Chlorine in PDB 3u78: E67-2 Selectively Inhibits KIAA1718, A Human Histone H3 Lysine 9 Jumonji Demethylase

The structure of E67-2 Selectively Inhibits KIAA1718, A Human Histone H3 Lysine 9 Jumonji Demethylase, PDB code: 3u78 was solved by A.K.Upadhyay, X.Cheng, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.59 / 2.69
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.429, 77.429, 289.685, 90.00, 90.00, 120.00
R / Rfree (%)	19.8 / 26.5

The structure of E67-2 Selectively Inhibits KIAA1718, A Human Histone H3 Lysine 9 Jumonji Demethylase also contains other interesting chemical elements:

Nickel

(Ni)

1 atom

The binding sites of Chlorine atom in the E67-2 Selectively Inhibits KIAA1718, A Human Histone H3 Lysine 9 Jumonji Demethylase (pdb code 3u78). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the E67-2 Selectively Inhibits KIAA1718, A Human Histone H3 Lysine 9 Jumonji Demethylase, PDB code: 3u78:

Chlorine binding site 1 out of 1 in the E67-2 Selectively Inhibits KIAA1718, A Human Histone H3 Lysine 9 Jumonji Demethylase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of E67-2 Selectively Inhibits KIAA1718, A Human Histone H3 Lysine 9 Jumonji Demethylase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:35.5 occ:1.00 N A:LEU370 3.0 33.6 1.0 OG A:SER249 3.3 37.1 1.0 N A:TRP250 3.4 34.8 1.0 N A:VAL251 3.4 33.6 1.0 CA A:PHE369 3.5 32.1 1.0 CG2 A:VAL251 3.6 34.0 1.0 O A:LEU370 3.7 34.3 1.0 C A:PHE369 3.8 34.1 1.0 CB A:SER249 3.8 37.2 1.0 CB A:PHE369 3.8 38.3 1.0 CA A:LEU370 4.0 33.4 1.0 C A:SER249 4.0 36.0 1.0 CA A:SER249 4.0 37.3 1.0 CB A:TRP250 4.0 30.9 1.0 CA A:TRP250 4.0 33.9 1.0 CB A:VAL251 4.1 35.0 1.0 CB A:LEU370 4.1 35.8 1.0 C A:TRP250 4.2 34.7 1.0 C A:LEU370 4.3 34.4 1.0 CA A:VAL251 4.3 38.4 1.0 CG A:LEU370 4.5 38.0 1.0 CE1 A:PHE396 4.5 40.5 1.0 O A:ASN368 4.6 39.7 1.0 CZ A:PHE396 4.7 44.4 1.0 N A:PHE369 4.7 31.5 1.0 CD1 A:LEU370 4.8 31.0 1.0 O A:SER249 4.9 40.5 1.0 O A:PHE369 5.0 32.5 1.0 CG A:TRP250 5.0 35.7 1.0

A.K.Upadhyay, D.Rotili, J.W.Han, R.Hu, Y.Chang, D.Labella, X.Zhang, Y.S.Yoon, A.Mai, X.Cheng. An Analog of Bix-01294 Selectively Inhibits A Family of Histone H3 Lysine 9 Jumonji Demethylases. J.Mol.Biol. V. 416 319 2012.
ISSN: ISSN 0022-2836
PubMed: 22227394
DOI: 10.1016/J.JMB.2011.12.036