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Potassium in PDB 8g20: Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Inhibitor MZ327

Protein crystallography data

The structure of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Inhibitor MZ327, PDB code: 8g20 was solved by M.A.Tararina, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.05 / 1.77
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 48.244, 55.544, 74.399, 73, 89.9, 82.82
R / Rfree (%) 19.3 / 23.1

Other elements in 8g20:

The structure of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Inhibitor MZ327 also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Potassium Binding Sites:

The binding sites of Potassium atom in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Inhibitor MZ327 (pdb code 8g20). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 4 binding sites of Potassium where determined in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Inhibitor MZ327, PDB code: 8g20:
Jump to Potassium binding site number: 1; 2; 3; 4;

Potassium binding site 1 out of 4 in 8g20

Go back to Potassium Binding Sites List in 8g20
Potassium binding site 1 out of 4 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Inhibitor MZ327


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 Complexed with Inhibitor MZ327 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K806

b:13.6
occ:1.00
O A:VAL629 2.6 12.7 1.0
O A:HOH967 2.6 13.3 1.0
O A:PHE623 2.7 10.9 1.0
O A:TYR662 2.8 11.6 1.0
O A:ASP626 2.9 14.5 1.0
O A:HOH1028 2.9 11.0 1.0
C A:TYR662 3.6 10.5 1.0
CB A:TYR662 3.6 11.0 1.0
C A:PHE623 3.6 11.9 1.0
CB A:PHE623 3.7 11.6 1.0
C A:VAL629 3.9 11.0 1.0
C A:ASP626 4.0 12.6 1.0
CA A:TYR662 4.2 11.5 1.0
CA A:PHE623 4.3 12.7 1.0
N A:TYR631 4.3 11.2 1.0
N A:ASN663 4.4 12.3 1.0
N A:ASP626 4.4 13.1 1.0
CA A:LEU630 4.5 10.7 1.0
N A:GLU624 4.5 12.8 1.0
CA A:ASP626 4.6 14.6 1.0
CA A:GLU624 4.6 12.8 0.5
N A:LEU630 4.6 11.3 1.0
CA A:GLU624 4.6 12.7 0.5
CB A:ASP626 4.6 12.3 1.0
C A:GLU624 4.7 16.1 1.0
O A:GLU624 4.7 13.7 1.0
CB A:TYR631 4.7 7.9 1.0
CA A:ASN663 4.8 11.5 1.0
CB A:ASN663 4.8 12.2 1.0
C A:LEU630 4.9 11.9 1.0
O A:GLY659 4.9 13.4 1.0
CG A:TYR662 4.9 12.8 1.0
CA A:VAL629 4.9 11.3 1.0
CG A:PHE623 4.9 13.5 1.0

Potassium binding site 2 out of 4 in 8g20

Go back to Potassium Binding Sites List in 8g20
Potassium binding site 2 out of 4 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Inhibitor MZ327


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 Complexed with Inhibitor MZ327 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K807

b:9.6
occ:1.00
O A:ASP612 2.6 13.7 1.0
O A:HIS614 2.6 11.5 1.0
OG A:SER633 2.6 10.2 1.0
O A:LEU634 2.7 12.1 1.0
OD1 A:ASP610 2.7 7.4 1.0
O A:ASP610 2.8 8.2 1.0
CG A:ASP610 3.2 9.9 1.0
C A:ASP610 3.5 8.3 1.0
C A:HIS614 3.6 11.3 1.0
C A:ASP612 3.7 10.7 1.0
C A:LEU634 3.7 8.4 1.0
CB A:SER633 3.8 8.2 1.0
CB A:ASP610 3.8 8.2 1.0
N A:LEU634 3.9 7.7 1.0
OD2 A:ASP610 3.9 9.8 1.0
N A:ASP612 4.0 9.3 1.0
CB A:HIS635 4.0 9.0 1.0
CA A:HIS615 4.2 12.3 1.0
N A:TRP611 4.2 9.8 1.0
CA A:ASP612 4.2 9.2 1.0
N A:HIS615 4.3 10.7 1.0
CA A:ASP610 4.3 8.4 1.0
CA A:SER633 4.3 9.3 1.0
C A:TRP611 4.3 10.1 1.0
ND1 A:HIS635 4.3 9.7 1.0
CB A:ASP612 4.3 9.2 1.0
CA A:TRP611 4.3 9.4 1.0
N A:GLY616 4.4 10.8 1.0
N A:HIS614 4.4 10.5 1.0
C A:SER633 4.4 10.8 1.0
CA A:LEU634 4.5 8.7 1.0
CA A:HIS635 4.5 8.6 1.0
O A:HOH905 4.5 12.2 1.0
N A:HIS635 4.6 9.9 1.0
C A:HIS615 4.6 10.9 1.0
CA A:HIS614 4.6 11.6 1.0
OH A:TYR631 4.6 11.3 1.0
CG A:HIS635 4.6 9.5 1.0
C A:VAL613 4.6 11.2 1.0
N A:VAL613 4.7 11.8 1.0
CE1 A:HIS573 4.9 11.7 1.0
ND1 A:HIS573 4.9 11.2 1.0
O A:TRP611 5.0 10.5 1.0

Potassium binding site 3 out of 4 in 8g20

Go back to Potassium Binding Sites List in 8g20
Potassium binding site 3 out of 4 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Inhibitor MZ327


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 3 of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Inhibitor MZ327 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K808

b:15.0
occ:1.00
O B:PHE623 2.6 15.3 1.0
O B:HOH944 2.6 14.5 1.0
O B:VAL629 2.7 16.2 1.0
O B:TYR662 2.8 13.0 1.0
O B:HOH1002 2.8 12.8 1.0
O B:ASP626 2.9 17.7 1.0
C B:TYR662 3.6 12.5 1.0
C B:PHE623 3.6 15.9 1.0
CB B:TYR662 3.6 14.1 1.0
CB B:PHE623 3.7 12.7 1.0
C B:VAL629 3.9 12.1 1.0
C B:ASP626 4.0 15.8 1.0
CA B:TYR662 4.2 13.7 1.0
N B:TYR631 4.3 11.9 1.0
CA B:PHE623 4.3 12.9 1.0
N B:ASN663 4.4 11.0 1.0
N B:ASP626 4.4 18.8 1.0
N B:GLU624 4.5 14.9 1.0
CA B:LEU630 4.5 10.6 1.0
CA B:GLU624 4.6 15.6 0.5
CA B:ASP626 4.6 16.1 1.0
CB B:ASP626 4.6 14.5 1.0
CA B:GLU624 4.6 15.6 0.5
O B:GLU624 4.6 17.5 1.0
N B:LEU630 4.7 12.0 1.0
C B:GLU624 4.7 16.1 1.0
CB B:TYR631 4.7 11.6 1.0
CA B:ASN663 4.7 12.4 1.0
CB B:ASN663 4.8 10.6 1.0
C B:LEU630 4.8 11.8 1.0
O B:GLY659 4.8 17.4 1.0
CG B:TYR662 5.0 15.7 1.0
CG B:PHE623 5.0 13.9 1.0
OD1 B:ASN663 5.0 13.2 1.0
CA B:VAL629 5.0 13.7 1.0

Potassium binding site 4 out of 4 in 8g20

Go back to Potassium Binding Sites List in 8g20
Potassium binding site 4 out of 4 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Inhibitor MZ327


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 4 of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Inhibitor MZ327 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K809

b:12.3
occ:1.00
O B:ASP612 2.6 13.0 1.0
O B:LEU634 2.7 11.9 1.0
OD1 B:ASP610 2.7 10.8 1.0
O B:HIS614 2.7 13.4 1.0
OG B:SER633 2.7 11.2 1.0
O B:ASP610 2.7 9.7 1.0
CG B:ASP610 3.2 11.0 1.0
C B:ASP610 3.5 9.2 1.0
C B:HIS614 3.7 15.5 1.0
C B:ASP612 3.7 12.9 1.0
C B:LEU634 3.7 9.7 1.0
CB B:ASP610 3.8 8.8 1.0
CB B:SER633 3.8 10.8 1.0
N B:LEU634 3.8 11.6 1.0
N B:ASP612 3.9 10.8 1.0
OD2 B:ASP610 3.9 11.5 1.0
CB B:HIS635 4.1 10.5 1.0
CA B:ASP612 4.2 9.5 1.0
N B:TRP611 4.2 10.9 1.0
C B:TRP611 4.2 10.1 1.0
CA B:HIS615 4.2 13.7 1.0
CA B:SER633 4.2 12.3 1.0
CA B:ASP610 4.3 9.6 1.0
ND1 B:HIS635 4.3 10.8 1.0
CB B:ASP612 4.3 8.8 1.0
N B:HIS615 4.3 13.2 1.0
CA B:TRP611 4.3 7.9 1.0
N B:HIS614 4.4 11.4 1.0
C B:SER633 4.4 12.4 1.0
N B:GLY616 4.4 12.4 1.0
CA B:LEU634 4.4 8.5 1.0
CA B:HIS635 4.5 11.2 1.0
O B:HOH917 4.5 11.5 1.0
N B:HIS635 4.6 10.3 1.0
C B:VAL613 4.6 13.0 1.0
OH B:TYR631 4.6 12.3 1.0
CA B:HIS614 4.6 11.1 1.0
CG B:HIS635 4.7 12.4 1.0
C B:HIS615 4.7 14.1 1.0
N B:VAL613 4.8 12.2 1.0
CE1 B:HIS573 4.9 12.7 1.0
ND1 B:HIS573 4.9 13.4 1.0
O B:TRP611 4.9 10.1 1.0

Reference:

L.Sinatra, A.Vogelmann, F.Friedrich, M.A.Tararina, E.Neuwirt, A.Colcerasa, P.Konig, L.Toy, T.Z.Yesiloglu, S.Hilscher, L.Gaitzsch, N.Papenkordt, S.Zhai, L.Zhang, C.Romier, O.Einsle, W.Sippl, M.Schutkowski, O.Gross, G.Bendas, D.W.Christianson, F.K.Hansen, M.Jung, M.Schiedel. Development of First-in-Class Dual SIRT2/HDAC6 Inhibitors As Molecular Tools For Dual Inhibition of Tubulin Deacetylation. J.Med.Chem. V. 66 14787 2023.
ISSN: ISSN 0022-2623
PubMed: 37902787
DOI: 10.1021/ACS.JMEDCHEM.3C01385
Page generated: Thu Dec 28 07:06:36 2023

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