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Potassium in PDB 6dvo: Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 in Complex with Bavarostat

Protein crystallography data

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

Resolution Low / High (Å) 42.10 / 1.98
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 97.230, 97.230, 78.900, 90.00, 90.00, 120.00
R / Rfree (%) 16.8 / 21.6

Other elements in 6dvo:

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

Fluorine (F) 1 atom
Zinc (Zn) 1 atom

Potassium Binding Sites:

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

Potassium binding site 1 out of 2 in 6dvo

Go back to Potassium Binding Sites List in 6dvo
Potassium binding site 1 out of 2 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 in Complex with Bavarostat


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 in Complex with Bavarostat within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K802

b:15.8
occ:1.00
O A:ASP612 2.6 14.7 1.0
O A:LEU634 2.7 16.9 1.0
O A:HIS614 2.7 15.2 1.0
OG A:SER633 2.8 14.9 1.0
O A:ASP610 2.8 17.0 1.0
OD1 A:ASP610 2.9 13.8 1.0
CG A:ASP610 3.3 14.7 1.0
C A:ASP610 3.5 17.0 1.0
C A:LEU634 3.6 16.9 1.0
C A:ASP612 3.6 14.3 1.0
C A:HIS614 3.7 14.8 1.0
CB A:ASP610 3.8 15.3 1.0
OD2 A:ASP610 3.9 14.9 1.0
CB A:HIS635 3.9 15.9 1.0
N A:LEU634 3.9 17.0 1.0
CB A:SER633 4.0 14.4 1.0
N A:ASP612 4.0 14.8 1.0
CA A:ASP612 4.2 13.4 1.0
CA A:HIS615 4.2 13.8 1.0
N A:TRP611 4.2 16.9 1.0
CA A:SER633 4.3 14.9 1.0
C A:TRP611 4.3 15.9 1.0
CB A:ASP612 4.3 12.6 1.0
CA A:ASP610 4.3 16.5 1.0
N A:HIS615 4.3 14.0 1.0
ND1 A:HIS635 4.3 16.3 1.0
CA A:TRP611 4.4 16.9 1.0
CA A:HIS635 4.4 16.9 1.0
N A:HIS614 4.4 14.0 1.0
C A:SER633 4.4 16.2 1.0
CA A:LEU634 4.4 16.9 1.0
N A:HIS635 4.4 16.9 1.0
O A:HOH947 4.5 13.9 1.0
N A:GLY616 4.5 14.4 1.0
CG A:HIS635 4.6 16.7 1.0
C A:VAL613 4.6 13.8 1.0
OH A:TYR631 4.7 17.9 1.0
CA A:HIS614 4.7 14.4 1.0
C A:HIS615 4.7 14.1 1.0
N A:VAL613 4.7 14.1 1.0
CE1 A:HIS573 5.0 12.8 1.0

Potassium binding site 2 out of 2 in 6dvo

Go back to Potassium Binding Sites List in 6dvo
Potassium binding site 2 out of 2 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 in Complex with Bavarostat


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 in Complex with Bavarostat within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K803

b:32.4
occ:1.00
O A:VAL629 2.6 21.6 1.0
O A:PHE623 2.7 21.1 1.0
O A:HOH967 2.7 20.0 1.0
O A:TYR662 2.8 24.2 1.0
O A:ASP626 2.9 28.2 1.0
O A:HOH962 3.2 20.6 1.0
C A:TYR662 3.6 24.5 1.0
CB A:TYR662 3.6 25.7 1.0
C A:PHE623 3.7 21.8 1.0
CB A:PHE623 3.7 20.6 1.0
C A:VAL629 3.9 22.2 1.0
C A:ASP626 4.1 29.1 1.0
CA A:TYR662 4.2 25.5 1.0
CA A:PHE623 4.3 21.1 1.0
N A:TYR631 4.4 19.2 1.0
N A:ASN663 4.5 23.3 1.0
CA A:LEU630 4.5 20.8 1.0
N A:ASP626 4.5 30.4 1.0
N A:GLU624 4.6 22.9 1.0
N A:LEU630 4.7 21.6 1.0
O A:GLU624 4.7 25.3 1.0
CA A:GLU624 4.7 25.3 1.0
CA A:ASP626 4.7 30.4 1.0
C A:GLU624 4.8 26.0 1.0
CB A:ASP626 4.8 31.2 1.0
CB A:TYR631 4.8 17.1 1.0
CA A:ASN663 4.9 21.9 1.0
O A:GLY659 4.9 31.4 1.0
CA A:VAL629 4.9 22.1 1.0
C A:LEU630 4.9 20.3 1.0
CG A:TYR662 4.9 27.3 1.0
CG A:PHE623 5.0 20.8 1.0
CB A:ASN663 5.0 20.6 1.0

Reference:

N.J.Porter, J.D.Osko, D.Diedrich, T.Kurz, J.M.Hooker, F.K.Hansen, D.W.Christianson. Histone Deacetylase 6-Selective Inhibitors and the Influence of Capping Groups on Hydroxamate-Zinc Denticity. J. Med. Chem. V. 61 8054 2018.
ISSN: ISSN 1520-4804
PubMed: 30118224
DOI: 10.1021/ACS.JMEDCHEM.8B01013
Page generated: Mon Aug 12 15:55:01 2024

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