Bromine in PDB 6q0z: Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with JS28

The structure of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with JS28, PDB code: 6q0z was solved by J.D.Osko, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.80 / 1.75
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	48.170, 55.340, 74.240, 73.04, 89.86, 83.01
R / Rfree (%)	n/a / n/a

The structure of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with JS28 also contains other interesting chemical elements:

Potassium	(K)	4 atoms
Zinc	(Zn)	2 atoms

The binding sites of Bromine atom in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with JS28 (pdb code 6q0z). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with JS28, PDB code: 6q0z:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with JS28


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with JS28 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br804 b:74.0 occ:1.00 BR1 A:P7V804 0.0 74.0 1.0 C12 A:P7V804 1.9 36.5 1.0 C14 A:P7V804 2.9 33.6 1.0 C11 A:P7V804 2.9 28.2 1.0 O B:HOH1167 3.1 34.0 1.0 CG2 B:THR780 3.6 18.1 1.0 ND2 B:ASN784 3.8 25.5 1.0 CG2 B:VAL781 4.1 20.4 1.0 C15 A:P7V804 4.2 23.5 1.0 C10 A:P7V804 4.2 28.0 1.0 CB B:THR780 4.3 20.5 1.0 N B:VAL781 4.4 13.2 1.0 O A:HOH1110 4.6 29.9 1.0 O A:HOH1137 4.7 30.6 1.0 C B:THR780 4.7 15.6 1.0 C09 A:P7V804 4.7 23.4 1.0 CA B:VAL781 4.7 14.8 1.0 O B:THR777 4.8 17.9 1.0 O A:HOH931 4.8 31.2 1.0 CG2 B:THR777 4.9 21.8 1.0 O B:THR780 5.0 14.8 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with JS28


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with JS28 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br804 b:74.7 occ:1.00 BR1 B:P7V804 0.0 74.7 1.0 C12 B:P7V804 2.0 37.3 1.0 C11 B:P7V804 2.9 32.8 1.0 C14 B:P7V804 2.9 33.9 1.0 C10 B:P7V804 4.2 27.8 1.0 C15 B:P7V804 4.2 29.2 1.0 O B:HOH1118 4.5 31.2 1.0 C09 B:P7V804 4.7 25.6 1.0 O B:HOH1138 4.8 36.3 1.0

J.D.Osko, N.J.Porter, P.A.Narayana Reddy, Y.C.Xiao, J.Rokka, M.Jung, J.M.Hooker, J.M.Salvino, D.W.Christianson. Exploring Structural Determinants of Inhibitor Affinity and Selectivity in Complexes with Histone Deacetylase 6. J.Med.Chem. V. 63 295 2020.
ISSN: ISSN 0022-2623
PubMed: 31793776
DOI: 10.1021/ACS.JMEDCHEM.9B01540