Chlorine in PDB 5g0j: Crystal Structure of Danio Rerio HDAC6 CD1 and CD2 (Linker Intact) in Complex with Nexturastat A

The structure of Crystal Structure of Danio Rerio HDAC6 CD1 and CD2 (Linker Intact) in Complex with Nexturastat A, PDB code: 5g0j was solved by Y.Miyake, J.J.Keusch, L.Wang, M.Saito, D.Hess, X.Wang, B.J.Melancon, P.Helquist, H.Gut, P.Matthias, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.88
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	187.224, 187.224, 102.718, 90.00, 90.00, 120.00
R / Rfree (%)	17.56 / 21.41

The structure of Crystal Structure of Danio Rerio HDAC6 CD1 and CD2 (Linker Intact) in Complex with Nexturastat A also contains other interesting chemical elements:

Potassium	(K)	5 atoms
Zinc	(Zn)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Danio Rerio HDAC6 CD1 and CD2 (Linker Intact) in Complex with Nexturastat A (pdb code 5g0j). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Danio Rerio HDAC6 CD1 and CD2 (Linker Intact) in Complex with Nexturastat A, PDB code: 5g0j:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Danio Rerio HDAC6 CD1 and CD2 (Linker Intact) in Complex with Nexturastat A


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 Danio Rerio HDAC6 CD1 and CD2 (Linker Intact) in Complex with Nexturastat A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1809 b:0.2 occ:1.00 O A:ASP257 3.3 88.3 1.0 C A:ASP257 4.5 87.5 1.0 N A:SER259 4.5 79.1 1.0 C A:GLY258 4.8 81.1 1.0 CA A:GLY258 5.0 79.9 1.0 CA A:SER259 5.0 80.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Danio Rerio HDAC6 CD1 and CD2 (Linker Intact) in Complex with Nexturastat A


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 Danio Rerio HDAC6 CD1 and CD2 (Linker Intact) in Complex with Nexturastat A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1810 b:0.2 occ:1.00 CD1 A:LEU805 3.3 0.5 1.0 OE1 A:GLU419 3.4 0.4 1.0 CA A:GLU419 3.5 1.0 1.0 O A:GLN416 3.6 96.9 1.0 CG2 A:THR780 3.6 0.1 1.0 CD2 A:LEU805 3.6 0.9 1.0 O A:THR417 3.7 0.8 1.0 N A:GLU419 3.8 1.0 1.0 O A:PHE418 3.9 0.8 1.0 CB A:GLU419 3.9 0.2 1.0 C A:PHE418 4.0 0.9 1.0 CG A:LEU805 4.0 0.4 1.0 OH A:TYR409 4.2 0.3 1.0 CD A:GLU419 4.4 0.4 1.0 C A:THR417 4.4 0.1 1.0 CG A:GLU419 4.5 0.4 1.0 C A:GLU419 4.7 0.8 1.0 C A:GLN416 4.8 96.4 1.0 O A:GLU419 4.9 0.8 1.0 ND2 A:ASN784 5.0 77.0 1.0 CB A:LEU805 5.0 0.5 1.0 N A:PHE418 5.0 99.6 1.0

Y.Miyake, J.J.Keusch, L.Wang, M.Saito, D.Hess, X.Wang, B.J.Melancon, P.Helquist, H.Gut, P.Matthias. Structural Insights Into HDAC6 Tubulin Deacetylation and Its Selective Inhibition Nat.Chem.Biol. V. 12 748 2016.
ISSN: ISSN 1552-4450
PubMed: 27454931
DOI: 10.1038/NCHEMBIO.2140