Potassium in PDB 5efh: Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 in Complex with Trifluoroketone Transition State Analogue
Enzymatic activity of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 in Complex with Trifluoroketone Transition State Analogue
All present enzymatic activity of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 in Complex with Trifluoroketone Transition State Analogue:
3.5.1.98;
Protein crystallography data
The structure of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 in Complex with Trifluoroketone Transition State Analogue, PDB code: 5efh
was solved by
Y.Hai,
D.W.Christianson,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
49.71 /
2.16
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
74.659,
92.414,
96.158,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
19.6 /
24.2
|
Other elements in 5efh:
The structure of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 in Complex with Trifluoroketone Transition State Analogue 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 in Complex with Trifluoroketone Transition State Analogue
(pdb code 5efh). 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 in Complex with Trifluoroketone Transition State Analogue, PDB code: 5efh:
Jump to Potassium binding site number:
1;
2;
3;
4;
Potassium binding site 1 out
of 4 in 5efh
Go back to
Potassium Binding Sites List in 5efh
Potassium binding site 1 out
of 4 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 in Complex with Trifluoroketone Transition State Analogue
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 Trifluoroketone Transition State Analogue within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:K2002
b:16.9
occ:1.00
|
O
|
D:ASP612
|
2.6
|
10.2
|
1.0
|
O
|
D:LEU634
|
2.7
|
13.2
|
1.0
|
O
|
D:HIS614
|
2.7
|
12.8
|
1.0
|
OG
|
D:SER633
|
2.7
|
12.2
|
1.0
|
OD1
|
D:ASP610
|
2.8
|
12.4
|
1.0
|
O
|
D:ASP610
|
2.9
|
12.3
|
1.0
|
CG
|
D:ASP610
|
3.3
|
12.8
|
1.0
|
C
|
D:ASP610
|
3.5
|
11.6
|
1.0
|
C
|
D:ASP612
|
3.6
|
13.6
|
1.0
|
C
|
D:HIS614
|
3.6
|
13.5
|
1.0
|
C
|
D:LEU634
|
3.7
|
13.7
|
1.0
|
CB
|
D:ASP610
|
3.8
|
12.7
|
1.0
|
N
|
D:ASP612
|
3.9
|
9.0
|
1.0
|
CB
|
D:SER633
|
3.9
|
12.6
|
1.0
|
CB
|
D:HIS635
|
4.0
|
13.1
|
1.0
|
N
|
D:LEU634
|
4.0
|
13.0
|
1.0
|
OD2
|
D:ASP610
|
4.0
|
13.0
|
1.0
|
CA
|
D:HIS615
|
4.1
|
13.8
|
1.0
|
CA
|
D:ASP612
|
4.2
|
11.3
|
1.0
|
N
|
D:TRP611
|
4.2
|
10.9
|
1.0
|
N
|
D:HIS615
|
4.2
|
14.0
|
1.0
|
C
|
D:TRP611
|
4.2
|
10.9
|
1.0
|
CB
|
D:ASP612
|
4.3
|
10.8
|
1.0
|
CA
|
D:ASP610
|
4.3
|
11.8
|
1.0
|
CA
|
D:TRP611
|
4.3
|
10.8
|
1.0
|
ND1
|
D:HIS635
|
4.3
|
13.5
|
1.0
|
CA
|
D:SER633
|
4.3
|
12.7
|
1.0
|
N
|
D:GLY616
|
4.4
|
12.9
|
1.0
|
N
|
D:HIS614
|
4.4
|
13.6
|
1.0
|
O
|
D:HOH2143
|
4.5
|
9.1
|
1.0
|
CA
|
D:HIS635
|
4.5
|
13.8
|
1.0
|
C
|
D:SER633
|
4.5
|
13.2
|
1.0
|
N
|
D:HIS635
|
4.5
|
14.0
|
1.0
|
CA
|
D:LEU634
|
4.5
|
13.6
|
1.0
|
CG
|
D:HIS635
|
4.6
|
14.9
|
1.0
|
C
|
D:HIS615
|
4.6
|
13.6
|
1.0
|
C
|
D:VAL613
|
4.7
|
14.2
|
1.0
|
N
|
D:VAL613
|
4.7
|
12.7
|
1.0
|
CA
|
D:HIS614
|
4.7
|
13.8
|
1.0
|
CE1
|
D:HIS573
|
4.7
|
11.7
|
1.0
|
OH
|
D:TYR631
|
4.7
|
13.0
|
1.0
|
ND1
|
D:HIS573
|
4.9
|
13.2
|
1.0
|
CA
|
D:VAL613
|
5.0
|
13.7
|
1.0
|
O
|
D:TRP611
|
5.0
|
11.2
|
1.0
|
|
Potassium binding site 2 out
of 4 in 5efh
Go back to
Potassium Binding Sites List in 5efh
Potassium binding site 2 out
of 4 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 in Complex with Trifluoroketone Transition State Analogue
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 Trifluoroketone Transition State Analogue within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:K2003
b:19.0
occ:1.00
|
O
|
D:VAL629
|
2.7
|
18.8
|
1.0
|
O
|
D:PHE623
|
2.7
|
20.4
|
1.0
|
O
|
D:TYR662
|
2.8
|
19.5
|
1.0
|
O
|
D:HOH2118
|
2.8
|
25.5
|
1.0
|
O
|
D:ASP626
|
2.9
|
24.1
|
1.0
|
O
|
D:HOH2181
|
3.0
|
17.5
|
1.0
|
C
|
D:TYR662
|
3.6
|
20.6
|
1.0
|
CB
|
D:TYR662
|
3.6
|
22.5
|
1.0
|
C
|
D:PHE623
|
3.7
|
20.2
|
1.0
|
CB
|
D:PHE623
|
3.8
|
15.8
|
1.0
|
C
|
D:VAL629
|
3.9
|
18.2
|
1.0
|
C
|
D:ASP626
|
4.0
|
25.1
|
1.0
|
CA
|
D:TYR662
|
4.2
|
21.9
|
1.0
|
N
|
D:TYR631
|
4.3
|
14.9
|
1.0
|
CA
|
D:PHE623
|
4.4
|
16.9
|
1.0
|
N
|
D:ASN663
|
4.4
|
20.6
|
1.0
|
N
|
D:ASP626
|
4.4
|
25.2
|
1.0
|
CB
|
D:ASP626
|
4.4
|
24.8
|
1.0
|
CA
|
D:ASP626
|
4.5
|
25.4
|
1.0
|
N
|
D:GLU624
|
4.5
|
21.2
|
1.0
|
CA
|
D:LEU630
|
4.6
|
16.4
|
1.0
|
CA
|
D:GLU624
|
4.6
|
22.6
|
1.0
|
N
|
D:LEU630
|
4.7
|
17.0
|
1.0
|
O
|
D:GLY659
|
4.7
|
23.5
|
1.0
|
C
|
D:GLU624
|
4.7
|
23.6
|
1.0
|
O
|
D:GLU624
|
4.7
|
23.9
|
1.0
|
CB
|
D:ASN663
|
4.7
|
19.8
|
1.0
|
CA
|
D:ASN663
|
4.8
|
19.2
|
1.0
|
CB
|
D:TYR631
|
4.8
|
14.1
|
1.0
|
CG
|
D:TYR662
|
4.9
|
24.4
|
1.0
|
C
|
D:LEU630
|
4.9
|
15.2
|
1.0
|
CA
|
D:VAL629
|
4.9
|
18.8
|
1.0
|
|
Potassium binding site 3 out
of 4 in 5efh
Go back to
Potassium Binding Sites List in 5efh
Potassium binding site 3 out
of 4 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 in Complex with Trifluoroketone Transition State Analogue
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 in Complex with Trifluoroketone Transition State Analogue within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:K2002
b:18.4
occ:1.00
|
O
|
A:ASP612
|
2.6
|
13.3
|
1.0
|
O
|
A:LEU634
|
2.6
|
15.3
|
1.0
|
OG
|
A:SER633
|
2.7
|
14.8
|
1.0
|
O
|
A:HIS614
|
2.7
|
13.3
|
1.0
|
O
|
A:ASP610
|
2.9
|
13.7
|
1.0
|
OD1
|
A:ASP610
|
2.9
|
11.7
|
1.0
|
CG
|
A:ASP610
|
3.4
|
11.9
|
1.0
|
C
|
A:ASP610
|
3.5
|
12.8
|
1.0
|
C
|
A:LEU634
|
3.6
|
16.5
|
1.0
|
C
|
A:ASP612
|
3.6
|
13.8
|
1.0
|
C
|
A:HIS614
|
3.7
|
14.5
|
1.0
|
CB
|
A:ASP610
|
3.7
|
12.4
|
1.0
|
N
|
A:ASP612
|
3.8
|
11.9
|
1.0
|
N
|
A:LEU634
|
3.9
|
16.2
|
1.0
|
CB
|
A:HIS635
|
3.9
|
16.7
|
1.0
|
CB
|
A:SER633
|
3.9
|
15.3
|
1.0
|
CA
|
A:ASP612
|
4.1
|
11.8
|
1.0
|
N
|
A:TRP611
|
4.2
|
12.5
|
1.0
|
OD2
|
A:ASP610
|
4.2
|
11.8
|
1.0
|
C
|
A:TRP611
|
4.2
|
12.6
|
1.0
|
CA
|
A:HIS615
|
4.2
|
14.8
|
1.0
|
CA
|
A:ASP610
|
4.2
|
12.5
|
1.0
|
CB
|
A:ASP612
|
4.3
|
11.2
|
1.0
|
CA
|
A:SER633
|
4.3
|
15.7
|
1.0
|
CA
|
A:TRP611
|
4.3
|
13.0
|
1.0
|
N
|
A:HIS615
|
4.3
|
14.9
|
1.0
|
ND1
|
A:HIS635
|
4.3
|
17.4
|
1.0
|
C
|
A:SER633
|
4.4
|
16.7
|
1.0
|
CA
|
A:HIS635
|
4.4
|
17.3
|
1.0
|
N
|
A:HIS635
|
4.4
|
17.8
|
1.0
|
CA
|
A:LEU634
|
4.4
|
17.2
|
1.0
|
N
|
A:HIS614
|
4.5
|
13.9
|
1.0
|
N
|
A:GLY616
|
4.5
|
13.4
|
1.0
|
O
|
A:HOH2117
|
4.5
|
14.5
|
1.0
|
CG
|
A:HIS635
|
4.6
|
17.6
|
1.0
|
C
|
A:VAL613
|
4.7
|
14.7
|
1.0
|
C
|
A:HIS615
|
4.7
|
13.9
|
1.0
|
N
|
A:VAL613
|
4.7
|
14.2
|
1.0
|
CA
|
A:HIS614
|
4.7
|
14.9
|
1.0
|
OH
|
A:TYR631
|
4.8
|
13.9
|
1.0
|
CE1
|
A:HIS573
|
4.9
|
9.5
|
1.0
|
O
|
A:TRP611
|
5.0
|
13.1
|
1.0
|
|
Potassium binding site 4 out
of 4 in 5efh
Go back to
Potassium Binding Sites List in 5efh
Potassium binding site 4 out
of 4 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 in Complex with Trifluoroketone Transition State Analogue
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 in Complex with Trifluoroketone Transition State Analogue within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:K2003
b:22.0
occ:1.00
|
O
|
A:VAL629
|
2.7
|
18.6
|
1.0
|
O
|
A:PHE623
|
2.7
|
21.3
|
1.0
|
O
|
A:TYR662
|
2.7
|
23.9
|
1.0
|
O
|
A:HOH2185
|
2.8
|
12.2
|
1.0
|
O
|
A:HOH2104
|
2.8
|
18.4
|
1.0
|
O
|
A:ASP626
|
3.0
|
21.9
|
1.0
|
C
|
A:TYR662
|
3.6
|
27.1
|
1.0
|
CB
|
A:TYR662
|
3.6
|
28.4
|
1.0
|
C
|
A:PHE623
|
3.7
|
20.0
|
1.0
|
CB
|
A:PHE623
|
3.8
|
16.7
|
1.0
|
C
|
A:VAL629
|
3.9
|
19.7
|
1.0
|
C
|
A:ASP626
|
4.1
|
25.8
|
1.0
|
CA
|
A:TYR662
|
4.2
|
25.6
|
1.0
|
N
|
A:TYR631
|
4.3
|
18.1
|
1.0
|
CA
|
A:PHE623
|
4.4
|
18.1
|
1.0
|
N
|
A:ASN663
|
4.4
|
27.1
|
1.0
|
N
|
A:GLU624
|
4.5
|
20.7
|
1.0
|
N
|
A:ASP626
|
4.5
|
24.6
|
1.0
|
CA
|
A:LEU630
|
4.5
|
20.1
|
1.0
|
CA
|
A:GLU624
|
4.6
|
22.9
|
1.0
|
CB
|
A:ASP626
|
4.6
|
23.8
|
1.0
|
CB
|
A:TYR631
|
4.6
|
16.0
|
1.0
|
CA
|
A:ASP626
|
4.7
|
24.9
|
1.0
|
N
|
A:LEU630
|
4.7
|
19.8
|
1.0
|
O
|
A:GLU624
|
4.7
|
22.6
|
1.0
|
C
|
A:GLU624
|
4.7
|
24.3
|
1.0
|
O
|
A:GLY659
|
4.7
|
25.9
|
1.0
|
CB
|
A:ASN663
|
4.7
|
23.7
|
1.0
|
CA
|
A:ASN663
|
4.8
|
26.4
|
1.0
|
C
|
A:LEU630
|
4.8
|
18.4
|
1.0
|
CG
|
A:TYR662
|
4.9
|
29.7
|
1.0
|
CA
|
A:VAL629
|
4.9
|
19.5
|
1.0
|
OD1
|
A:ASN663
|
5.0
|
25.3
|
1.0
|
|
Reference:
Y.Hai,
D.W.Christianson.
Histone Deacetylase 6 Structure and Molecular Basis of Catalysis and Inhibition. Nat.Chem.Biol. V. 12 741 2016.
ISSN: ESSN 1552-4469
PubMed: 27454933
DOI: 10.1038/NCHEMBIO.2134
Page generated: Mon Aug 12 13:27:20 2024
|