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:
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: Mon Aug 12 23:45:08 2024
|