Fluorine in PDB 6pzo: Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Yx-153
Enzymatic activity of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Yx-153
All present enzymatic activity of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Yx-153:
3.5.1.98;
Protein crystallography data
The structure of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Yx-153, PDB code: 6pzo
was solved by
J.D.Osko,
D.W.Christianson,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
66.88 /
1.50
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
74.810,
92.580,
96.730,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
n/a /
n/a
|
Other elements in 6pzo:
The structure of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Yx-153 also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Yx-153
(pdb code 6pzo). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Yx-153, PDB code: 6pzo:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 6pzo
Go back to
Fluorine Binding Sites List in 6pzo
Fluorine binding site 1 out
of 6 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Yx-153
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Yx-153 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F804
b:24.0
occ:1.00
|
F20
|
A:P6Y804
|
0.0
|
24.0
|
1.0
|
C19
|
A:P6Y804
|
1.3
|
27.2
|
1.0
|
F21
|
A:P6Y804
|
2.1
|
21.9
|
1.0
|
F22
|
A:P6Y804
|
2.1
|
29.0
|
1.0
|
C18
|
A:P6Y804
|
2.3
|
20.6
|
1.0
|
N17
|
A:P6Y804
|
2.7
|
29.4
|
1.0
|
CD2
|
A:LEU712
|
3.4
|
17.8
|
1.0
|
CG
|
A:PRO464
|
3.5
|
12.7
|
1.0
|
C13
|
A:P6Y804
|
3.5
|
24.6
|
1.0
|
C16
|
A:P6Y804
|
4.0
|
24.3
|
1.0
|
CD1
|
A:LEU712
|
4.0
|
25.8
|
1.0
|
CD
|
A:PRO464
|
4.0
|
11.6
|
1.0
|
C11
|
A:P6Y804
|
4.1
|
32.3
|
1.0
|
O12
|
A:P6Y804
|
4.2
|
38.5
|
1.0
|
CG
|
A:LEU712
|
4.3
|
11.3
|
1.0
|
C14
|
A:P6Y804
|
4.6
|
34.6
|
1.0
|
CB
|
A:PRO464
|
4.7
|
11.2
|
1.0
|
C15
|
A:P6Y804
|
4.8
|
32.8
|
1.0
|
N10
|
A:P6Y804
|
5.0
|
25.2
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 6pzo
Go back to
Fluorine Binding Sites List in 6pzo
Fluorine binding site 2 out
of 6 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Yx-153
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Yx-153 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F804
b:21.9
occ:1.00
|
F21
|
A:P6Y804
|
0.0
|
21.9
|
1.0
|
C19
|
A:P6Y804
|
1.3
|
27.2
|
1.0
|
F22
|
A:P6Y804
|
2.1
|
29.0
|
1.0
|
F20
|
A:P6Y804
|
2.1
|
24.0
|
1.0
|
C18
|
A:P6Y804
|
2.4
|
20.6
|
1.0
|
C11
|
A:P6Y804
|
2.7
|
32.3
|
1.0
|
C13
|
A:P6Y804
|
2.9
|
24.6
|
1.0
|
O12
|
A:P6Y804
|
2.9
|
38.5
|
1.0
|
N10
|
A:P6Y804
|
3.3
|
25.2
|
1.0
|
C07
|
A:P6Y804
|
3.5
|
16.7
|
1.0
|
CD1
|
A:LEU712
|
3.5
|
25.8
|
1.0
|
N17
|
A:P6Y804
|
3.6
|
29.4
|
1.0
|
CZ
|
A:PHE583
|
3.6
|
10.1
|
1.0
|
C08
|
A:P6Y804
|
4.0
|
20.9
|
1.0
|
CD2
|
A:LEU712
|
4.0
|
17.8
|
1.0
|
C09
|
A:P6Y804
|
4.1
|
20.8
|
1.0
|
C06
|
A:P6Y804
|
4.2
|
14.4
|
1.0
|
C14
|
A:P6Y804
|
4.3
|
34.6
|
1.0
|
CE2
|
A:PHE583
|
4.4
|
13.7
|
1.0
|
CG
|
A:LEU712
|
4.4
|
11.3
|
1.0
|
CG
|
A:PRO464
|
4.5
|
12.7
|
1.0
|
CE1
|
A:PHE583
|
4.6
|
12.9
|
1.0
|
O
|
A:HOH1094
|
4.7
|
17.1
|
1.0
|
C16
|
A:P6Y804
|
4.7
|
24.3
|
1.0
|
C23
|
A:P6Y804
|
5.0
|
16.8
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 6pzo
Go back to
Fluorine Binding Sites List in 6pzo
Fluorine binding site 3 out
of 6 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Yx-153
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Yx-153 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F804
b:29.0
occ:1.00
|
F22
|
A:P6Y804
|
0.0
|
29.0
|
1.0
|
C19
|
A:P6Y804
|
1.3
|
27.2
|
1.0
|
F21
|
A:P6Y804
|
2.1
|
21.9
|
1.0
|
F20
|
A:P6Y804
|
2.1
|
24.0
|
1.0
|
C18
|
A:P6Y804
|
2.4
|
20.6
|
1.0
|
N17
|
A:P6Y804
|
2.9
|
29.4
|
1.0
|
NE2
|
A:HIS463
|
3.4
|
12.0
|
1.0
|
O
|
A:HOH1094
|
3.4
|
17.1
|
1.0
|
C13
|
A:P6Y804
|
3.5
|
24.6
|
1.0
|
CD
|
A:PRO464
|
3.6
|
11.6
|
1.0
|
CG
|
A:PRO464
|
3.6
|
12.7
|
1.0
|
CZ
|
A:PHE583
|
3.8
|
10.1
|
1.0
|
CE1
|
A:HIS463
|
3.8
|
8.0
|
1.0
|
O
|
A:HOH1137
|
3.8
|
26.0
|
1.0
|
CD2
|
A:HIS463
|
4.0
|
12.6
|
1.0
|
C11
|
A:P6Y804
|
4.0
|
32.3
|
1.0
|
C16
|
A:P6Y804
|
4.1
|
24.3
|
1.0
|
CE1
|
A:PHE583
|
4.3
|
12.9
|
1.0
|
N10
|
A:P6Y804
|
4.4
|
25.2
|
1.0
|
ND1
|
A:HIS463
|
4.5
|
11.7
|
1.0
|
CG
|
A:HIS463
|
4.6
|
8.5
|
1.0
|
C14
|
A:P6Y804
|
4.6
|
34.6
|
1.0
|
O12
|
A:P6Y804
|
4.7
|
38.5
|
1.0
|
CE2
|
A:PHE583
|
4.7
|
13.7
|
1.0
|
C15
|
A:P6Y804
|
4.9
|
32.8
|
1.0
|
CB
|
A:PRO464
|
4.9
|
11.2
|
1.0
|
CD1
|
A:LEU712
|
4.9
|
25.8
|
1.0
|
N
|
A:PRO464
|
5.0
|
8.8
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 6pzo
Go back to
Fluorine Binding Sites List in 6pzo
Fluorine binding site 4 out
of 6 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Yx-153
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Yx-153 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F804
b:21.6
occ:1.00
|
F20
|
B:P6Y804
|
0.0
|
21.6
|
1.0
|
C19
|
B:P6Y804
|
1.3
|
27.0
|
1.0
|
F22
|
B:P6Y804
|
2.1
|
23.8
|
1.0
|
F21
|
B:P6Y804
|
2.2
|
29.9
|
1.0
|
C18
|
B:P6Y804
|
2.4
|
17.5
|
1.0
|
N10
|
B:P6Y804
|
2.8
|
16.6
|
1.0
|
C11
|
B:P6Y804
|
2.8
|
28.9
|
1.0
|
C13
|
B:P6Y804
|
2.9
|
25.0
|
1.0
|
C23
|
B:P6Y804
|
3.3
|
14.6
|
1.0
|
N17
|
B:P6Y804
|
3.4
|
22.2
|
1.0
|
O12
|
B:P6Y804
|
3.6
|
25.8
|
1.0
|
CD1
|
B:LEU712
|
3.6
|
9.3
|
1.0
|
C09
|
B:P6Y804
|
3.7
|
16.6
|
1.0
|
CZ
|
B:PHE583
|
3.7
|
7.2
|
1.0
|
C08
|
B:P6Y804
|
3.8
|
14.5
|
1.0
|
CD2
|
B:LEU712
|
4.2
|
14.6
|
1.0
|
C24
|
B:P6Y804
|
4.2
|
12.9
|
1.0
|
C14
|
B:P6Y804
|
4.3
|
33.9
|
1.0
|
CE2
|
B:PHE583
|
4.5
|
10.7
|
1.0
|
CG
|
B:LEU712
|
4.6
|
9.5
|
1.0
|
O
|
B:HOH925
|
4.6
|
17.1
|
1.0
|
C16
|
B:P6Y804
|
4.6
|
22.5
|
1.0
|
CG
|
B:PRO464
|
4.6
|
9.9
|
1.0
|
CE1
|
B:PHE583
|
4.7
|
9.5
|
1.0
|
C07
|
B:P6Y804
|
4.9
|
13.9
|
1.0
|
C15
|
B:P6Y804
|
4.9
|
30.1
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 6pzo
Go back to
Fluorine Binding Sites List in 6pzo
Fluorine binding site 5 out
of 6 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Yx-153
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Yx-153 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F804
b:29.9
occ:1.00
|
F21
|
B:P6Y804
|
0.0
|
29.9
|
1.0
|
C19
|
B:P6Y804
|
1.3
|
27.0
|
1.0
|
F22
|
B:P6Y804
|
2.1
|
23.8
|
1.0
|
F20
|
B:P6Y804
|
2.2
|
21.6
|
1.0
|
C18
|
B:P6Y804
|
2.4
|
17.5
|
1.0
|
N17
|
B:P6Y804
|
3.1
|
22.2
|
1.0
|
C13
|
B:P6Y804
|
3.2
|
25.0
|
1.0
|
O
|
B:HOH925
|
3.3
|
17.1
|
1.0
|
O
|
B:HOH1184
|
3.4
|
27.8
|
1.0
|
NE2
|
B:HIS463
|
3.5
|
9.4
|
1.0
|
C11
|
B:P6Y804
|
3.5
|
28.9
|
1.0
|
CG
|
B:PRO464
|
3.6
|
9.9
|
1.0
|
O12
|
B:P6Y804
|
3.7
|
25.8
|
1.0
|
CZ
|
B:PHE583
|
3.8
|
7.2
|
1.0
|
CD
|
B:PRO464
|
3.8
|
9.0
|
1.0
|
CE1
|
B:HIS463
|
3.9
|
10.5
|
1.0
|
CD2
|
B:HIS463
|
4.0
|
7.2
|
1.0
|
N10
|
B:P6Y804
|
4.2
|
16.6
|
1.0
|
C16
|
B:P6Y804
|
4.3
|
22.5
|
1.0
|
C14
|
B:P6Y804
|
4.4
|
33.9
|
1.0
|
CE1
|
B:PHE583
|
4.4
|
9.5
|
1.0
|
ND1
|
B:HIS463
|
4.6
|
8.4
|
1.0
|
CG
|
B:HIS463
|
4.7
|
9.3
|
1.0
|
CE2
|
B:PHE583
|
4.8
|
10.7
|
1.0
|
C15
|
B:P6Y804
|
4.8
|
30.1
|
1.0
|
CD1
|
B:LEU712
|
4.9
|
9.3
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 6pzo
Go back to
Fluorine Binding Sites List in 6pzo
Fluorine binding site 6 out
of 6 in the Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Yx-153
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Danio Rerio Histone Deacetylase 6 Catalytic Domain 2 Complexed with Yx-153 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F804
b:23.8
occ:1.00
|
F22
|
B:P6Y804
|
0.0
|
23.8
|
1.0
|
C19
|
B:P6Y804
|
1.3
|
27.0
|
1.0
|
F20
|
B:P6Y804
|
2.1
|
21.6
|
1.0
|
F21
|
B:P6Y804
|
2.1
|
29.9
|
1.0
|
C18
|
B:P6Y804
|
2.4
|
17.5
|
1.0
|
N17
|
B:P6Y804
|
2.6
|
22.2
|
1.0
|
CD2
|
B:LEU712
|
3.4
|
14.6
|
1.0
|
CG
|
B:PRO464
|
3.6
|
9.9
|
1.0
|
C13
|
B:P6Y804
|
3.7
|
25.0
|
1.0
|
CD1
|
B:LEU712
|
3.8
|
9.3
|
1.0
|
C16
|
B:P6Y804
|
3.9
|
22.5
|
1.0
|
CD
|
B:PRO464
|
4.2
|
9.0
|
1.0
|
CG
|
B:LEU712
|
4.2
|
9.5
|
1.0
|
C11
|
B:P6Y804
|
4.3
|
28.9
|
1.0
|
N10
|
B:P6Y804
|
4.7
|
16.6
|
1.0
|
C14
|
B:P6Y804
|
4.7
|
33.9
|
1.0
|
O
|
B:HOH1184
|
4.8
|
27.8
|
1.0
|
C15
|
B:P6Y804
|
4.8
|
30.1
|
1.0
|
CB
|
B:PRO464
|
4.9
|
9.6
|
1.0
|
|
Reference:
J.D.Osko,
N.J.Porter,
P.A.Narayana Reddy,
Y.C.Xiao,
J.Rokka,
M.Jung,
J.M.Hooker,
J.M.Salvino,
D.W.Christianson.
Exploring Structural Determinants of Inhibitor Affinity and Selectivity in Complexes with Histone Deacetylase 6. J.Med.Chem. V. 63 295 2020.
ISSN: ISSN 0022-2623
PubMed: 31793776
DOI: 10.1021/ACS.JMEDCHEM.9B01540
Page generated: Fri Aug 2 00:33:01 2024
|