Fluorine in PDB 4d44: Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol
Enzymatic activity of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol
All present enzymatic activity of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol:
1.3.1.10;
1.3.1.39;
Protein crystallography data
The structure of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol, PDB code: 4d44
was solved by
J.Schiebel,
A.Chang,
P.J.Tonge,
C.A.Sotriffer,
C.Kisker,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
33.64 /
1.80
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
89.970,
94.740,
94.800,
98.06,
97.38,
112.18
|
R / Rfree (%)
|
14.033 /
17.029
|
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
16;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol
(pdb code 4d44). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the
Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol, PDB code: 4d44:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 16 in 4d44
Go back to
Fluorine Binding Sites List in 4d44
Fluorine binding site 1 out
of 16 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol
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 S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1259
b:22.6
occ:1.00
|
F1
|
A:JA31259
|
0.0
|
22.6
|
1.0
|
C8
|
A:JA31259
|
1.4
|
22.7
|
1.0
|
C7
|
A:JA31259
|
2.3
|
19.8
|
1.0
|
C9
|
A:JA31259
|
2.4
|
18.7
|
1.0
|
C10
|
A:JA31259
|
2.9
|
22.4
|
1.0
|
O7N
|
A:NAP400
|
3.1
|
18.6
|
1.0
|
CB
|
A:ALA198
|
3.1
|
21.9
|
1.0
|
CE1
|
A:PHE204
|
3.2
|
20.4
|
1.0
|
C11
|
A:JA31259
|
3.3
|
20.8
|
1.0
|
CD1
|
A:PHE204
|
3.4
|
23.6
|
1.0
|
CA
|
A:ALA198
|
3.4
|
20.9
|
1.0
|
C7N
|
A:NAP400
|
3.5
|
21.6
|
1.0
|
C1
|
A:JA31259
|
3.6
|
22.4
|
1.0
|
C12
|
A:JA31259
|
3.6
|
18.5
|
1.0
|
N7N
|
A:NAP400
|
3.8
|
17.9
|
1.0
|
CG2
|
A:VAL201
|
4.0
|
28.7
|
1.0
|
C
|
A:JA31259
|
4.1
|
18.5
|
1.0
|
N
|
A:ALA198
|
4.3
|
20.1
|
1.0
|
CZ
|
A:PHE204
|
4.3
|
22.2
|
1.0
|
C3N
|
A:NAP400
|
4.3
|
20.1
|
1.0
|
O
|
A:ILE193
|
4.3
|
18.3
|
1.0
|
C
|
A:ALA198
|
4.6
|
24.9
|
1.0
|
CB
|
A:VAL201
|
4.6
|
24.5
|
1.0
|
CG
|
A:PHE204
|
4.6
|
19.6
|
1.0
|
O
|
A:ALA198
|
4.6
|
25.8
|
1.0
|
O1
|
A:JA31259
|
4.7
|
19.7
|
1.0
|
C4N
|
A:NAP400
|
4.9
|
16.3
|
1.0
|
N
|
A:ILE193
|
5.0
|
18.4
|
1.0
|
C
|
A:SER197
|
5.0
|
20.8
|
1.0
|
|
Fluorine binding site 2 out
of 16 in 4d44
Go back to
Fluorine Binding Sites List in 4d44
Fluorine binding site 2 out
of 16 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol
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 S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1259
b:23.8
occ:1.00
|
F
|
A:JA31259
|
0.0
|
23.8
|
1.0
|
C6
|
A:JA31259
|
1.3
|
23.1
|
1.0
|
N
|
A:JA31259
|
2.3
|
26.3
|
1.0
|
C2
|
A:JA31259
|
2.3
|
19.8
|
1.0
|
O1
|
A:JA31259
|
2.7
|
19.7
|
1.0
|
CB
|
A:SER197
|
3.3
|
21.2
|
1.0
|
OG
|
A:SER197
|
3.3
|
19.9
|
1.0
|
C2D
|
A:NAP400
|
3.4
|
18.6
|
1.0
|
O
|
A:HOH2085
|
3.5
|
17.5
|
1.0
|
CB
|
A:ALA95
|
3.5
|
17.0
|
1.0
|
O2D
|
A:NAP400
|
3.5
|
20.6
|
1.0
|
C5
|
A:JA31259
|
3.5
|
24.7
|
1.0
|
O
|
A:ALA95
|
3.5
|
19.8
|
1.0
|
C3
|
A:JA31259
|
3.6
|
16.4
|
1.0
|
C3D
|
A:NAP400
|
3.7
|
18.4
|
1.0
|
C
|
A:ALA95
|
3.9
|
19.9
|
1.0
|
O5D
|
A:NAP400
|
4.0
|
21.2
|
1.0
|
C1
|
A:JA31259
|
4.0
|
22.4
|
1.0
|
C4
|
A:JA31259
|
4.0
|
24.5
|
1.0
|
CA
|
A:ALA95
|
4.1
|
17.2
|
1.0
|
N
|
A:ALA95
|
4.3
|
16.5
|
1.0
|
C5B
|
A:NAP400
|
4.5
|
21.2
|
1.0
|
O
|
A:JA31259
|
4.6
|
20.1
|
1.0
|
O3D
|
A:NAP400
|
4.6
|
19.8
|
1.0
|
N
|
A:PHE96
|
4.6
|
16.5
|
1.0
|
O3
|
A:NAP400
|
4.7
|
21.3
|
1.0
|
CA
|
A:SER197
|
4.7
|
20.9
|
1.0
|
C4D
|
A:NAP400
|
4.8
|
22.1
|
1.0
|
C5D
|
A:NAP400
|
4.8
|
19.8
|
1.0
|
C
|
A:JA31259
|
4.8
|
18.5
|
1.0
|
O
|
A:HOH2086
|
4.9
|
26.9
|
1.0
|
C1D
|
A:NAP400
|
4.9
|
18.7
|
1.0
|
C7
|
A:JA31259
|
4.9
|
19.8
|
1.0
|
PN
|
A:NAP400
|
4.9
|
22.1
|
1.0
|
|
Fluorine binding site 3 out
of 16 in 4d44
Go back to
Fluorine Binding Sites List in 4d44
Fluorine binding site 3 out
of 16 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol
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 S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1257
b:25.0
occ:1.00
|
F1
|
B:JA31257
|
0.0
|
25.0
|
1.0
|
C8
|
B:JA31257
|
1.4
|
23.1
|
1.0
|
C7
|
B:JA31257
|
2.3
|
21.3
|
1.0
|
C9
|
B:JA31257
|
2.4
|
21.1
|
1.0
|
C10
|
B:JA31257
|
2.9
|
20.7
|
1.0
|
CE1
|
B:PHE204
|
3.1
|
22.0
|
1.0
|
O7N
|
B:NAP400
|
3.1
|
21.0
|
1.0
|
CB
|
B:ALA198
|
3.1
|
24.5
|
1.0
|
C11
|
B:JA31257
|
3.3
|
22.0
|
1.0
|
CD1
|
B:PHE204
|
3.3
|
25.5
|
1.0
|
CA
|
B:ALA198
|
3.4
|
25.5
|
1.0
|
C7N
|
B:NAP400
|
3.5
|
25.5
|
1.0
|
C1
|
B:JA31257
|
3.6
|
23.6
|
1.0
|
C12
|
B:JA31257
|
3.6
|
22.4
|
1.0
|
N7N
|
B:NAP400
|
3.9
|
20.7
|
1.0
|
CG2
|
B:VAL201
|
4.1
|
30.1
|
1.0
|
C
|
B:JA31257
|
4.1
|
21.1
|
1.0
|
CZ
|
B:PHE204
|
4.1
|
24.2
|
1.0
|
O
|
B:ILE193
|
4.2
|
22.0
|
1.0
|
N
|
B:ALA198
|
4.3
|
22.1
|
1.0
|
C3N
|
B:NAP400
|
4.3
|
23.7
|
1.0
|
C
|
B:ALA198
|
4.5
|
28.0
|
1.0
|
CG
|
B:PHE204
|
4.5
|
25.2
|
1.0
|
O
|
B:ALA198
|
4.6
|
26.1
|
1.0
|
CB
|
B:VAL201
|
4.6
|
25.5
|
1.0
|
O1
|
B:JA31257
|
4.7
|
23.0
|
1.0
|
C4N
|
B:NAP400
|
4.9
|
22.8
|
1.0
|
N
|
B:ILE193
|
4.9
|
22.5
|
1.0
|
|
Fluorine binding site 4 out
of 16 in 4d44
Go back to
Fluorine Binding Sites List in 4d44
Fluorine binding site 4 out
of 16 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol
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 S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1257
b:23.6
occ:1.00
|
F
|
B:JA31257
|
0.0
|
23.6
|
1.0
|
C6
|
B:JA31257
|
1.3
|
23.0
|
1.0
|
N
|
B:JA31257
|
2.3
|
27.9
|
1.0
|
C2
|
B:JA31257
|
2.4
|
22.3
|
1.0
|
O1
|
B:JA31257
|
2.7
|
23.0
|
1.0
|
OG
|
B:SER197
|
3.3
|
24.9
|
1.0
|
CB
|
B:SER197
|
3.3
|
22.1
|
1.0
|
O2D
|
B:NAP400
|
3.4
|
20.7
|
1.0
|
C2D
|
B:NAP400
|
3.5
|
20.6
|
1.0
|
O
|
B:HOH2094
|
3.5
|
15.6
|
1.0
|
O
|
B:ALA95
|
3.5
|
19.4
|
1.0
|
CB
|
B:ALA95
|
3.5
|
17.2
|
1.0
|
C5
|
B:JA31257
|
3.5
|
24.7
|
1.0
|
C3
|
B:JA31257
|
3.6
|
19.3
|
1.0
|
C3D
|
B:NAP400
|
3.7
|
21.9
|
1.0
|
C
|
B:ALA95
|
3.9
|
19.0
|
1.0
|
O5D
|
B:NAP400
|
3.9
|
23.7
|
1.0
|
C1
|
B:JA31257
|
4.1
|
23.6
|
1.0
|
C4
|
B:JA31257
|
4.1
|
27.8
|
1.0
|
CA
|
B:ALA95
|
4.1
|
17.0
|
1.0
|
N
|
B:ALA95
|
4.3
|
18.3
|
1.0
|
O
|
B:JA31257
|
4.5
|
23.6
|
1.0
|
C5B
|
B:NAP400
|
4.5
|
23.7
|
1.0
|
N
|
B:PHE96
|
4.6
|
18.1
|
1.0
|
O3D
|
B:NAP400
|
4.6
|
21.1
|
1.0
|
O3
|
B:NAP400
|
4.7
|
22.9
|
1.0
|
CA
|
B:SER197
|
4.8
|
21.6
|
1.0
|
C5D
|
B:NAP400
|
4.8
|
20.5
|
1.0
|
C4D
|
B:NAP400
|
4.8
|
21.4
|
1.0
|
C
|
B:JA31257
|
4.9
|
21.1
|
1.0
|
C1D
|
B:NAP400
|
4.9
|
20.1
|
1.0
|
O
|
B:HOH2095
|
4.9
|
31.6
|
1.0
|
PN
|
B:NAP400
|
4.9
|
23.1
|
1.0
|
C7
|
B:JA31257
|
5.0
|
21.3
|
1.0
|
O2N
|
B:NAP400
|
5.0
|
21.1
|
1.0
|
|
Fluorine binding site 5 out
of 16 in 4d44
Go back to
Fluorine Binding Sites List in 4d44
Fluorine binding site 5 out
of 16 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol
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 S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1257
b:25.3
occ:1.00
|
F1
|
C:JA31257
|
0.0
|
25.3
|
1.0
|
C8
|
C:JA31257
|
1.3
|
22.1
|
1.0
|
C7
|
C:JA31257
|
2.3
|
22.6
|
1.0
|
C9
|
C:JA31257
|
2.3
|
23.0
|
1.0
|
C10
|
C:JA31257
|
2.8
|
21.6
|
1.0
|
O7N
|
C:NAP400
|
3.0
|
23.0
|
1.0
|
CB
|
C:ALA198
|
3.1
|
21.5
|
1.0
|
CE1
|
C:PHE204
|
3.1
|
21.1
|
1.0
|
C11
|
C:JA31257
|
3.2
|
23.1
|
1.0
|
CD1
|
C:PHE204
|
3.3
|
22.6
|
1.0
|
C7N
|
C:NAP400
|
3.4
|
21.3
|
1.0
|
CA
|
C:ALA198
|
3.4
|
23.7
|
1.0
|
C1
|
C:JA31257
|
3.6
|
22.8
|
1.0
|
C12
|
C:JA31257
|
3.6
|
21.3
|
1.0
|
N7N
|
C:NAP400
|
3.7
|
20.4
|
1.0
|
C
|
C:JA31257
|
4.1
|
22.6
|
1.0
|
CG2
|
C:VAL201
|
4.1
|
27.6
|
1.0
|
CZ
|
C:PHE204
|
4.2
|
21.0
|
1.0
|
O
|
C:ILE193
|
4.2
|
19.8
|
1.0
|
C3N
|
C:NAP400
|
4.3
|
20.4
|
1.0
|
N
|
C:ALA198
|
4.3
|
21.7
|
1.0
|
CG
|
C:PHE204
|
4.5
|
23.6
|
1.0
|
C
|
C:ALA198
|
4.6
|
25.8
|
1.0
|
O
|
C:ALA198
|
4.6
|
25.8
|
1.0
|
CB
|
C:VAL201
|
4.7
|
26.3
|
1.0
|
O1
|
C:JA31257
|
4.7
|
23.0
|
1.0
|
N
|
C:ILE193
|
4.8
|
18.8
|
1.0
|
C4N
|
C:NAP400
|
4.8
|
23.3
|
1.0
|
C2N
|
C:NAP400
|
5.0
|
21.4
|
1.0
|
|
Fluorine binding site 6 out
of 16 in 4d44
Go back to
Fluorine Binding Sites List in 4d44
Fluorine binding site 6 out
of 16 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol
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 S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1257
b:26.2
occ:1.00
|
F
|
C:JA31257
|
0.0
|
26.2
|
1.0
|
C6
|
C:JA31257
|
1.3
|
26.1
|
1.0
|
C2
|
C:JA31257
|
2.3
|
21.4
|
1.0
|
N
|
C:JA31257
|
2.3
|
29.8
|
1.0
|
O1
|
C:JA31257
|
2.6
|
23.0
|
1.0
|
OG
|
C:SER197
|
3.3
|
23.9
|
1.0
|
CB
|
C:SER197
|
3.3
|
21.3
|
1.0
|
O
|
C:HOH2085
|
3.4
|
19.4
|
1.0
|
C2D
|
C:NAP400
|
3.4
|
19.4
|
1.0
|
O2D
|
C:NAP400
|
3.5
|
21.2
|
1.0
|
CB
|
C:ALA95
|
3.5
|
17.2
|
1.0
|
C5
|
C:JA31257
|
3.5
|
25.6
|
1.0
|
O
|
C:ALA95
|
3.6
|
23.1
|
1.0
|
C3
|
C:JA31257
|
3.6
|
19.5
|
1.0
|
C3D
|
C:NAP400
|
3.7
|
22.6
|
1.0
|
C
|
C:ALA95
|
3.9
|
21.2
|
1.0
|
O5D
|
C:NAP400
|
3.9
|
22.3
|
1.0
|
C1
|
C:JA31257
|
4.0
|
22.8
|
1.0
|
C4
|
C:JA31257
|
4.1
|
26.4
|
1.0
|
CA
|
C:ALA95
|
4.1
|
19.9
|
1.0
|
N
|
C:ALA95
|
4.3
|
19.2
|
1.0
|
C5B
|
C:NAP400
|
4.5
|
27.3
|
1.0
|
O
|
C:JA31257
|
4.6
|
23.6
|
1.0
|
O3
|
C:NAP400
|
4.6
|
24.8
|
1.0
|
N
|
C:PHE96
|
4.7
|
20.9
|
1.0
|
O3D
|
C:NAP400
|
4.7
|
20.5
|
1.0
|
CA
|
C:SER197
|
4.7
|
21.5
|
1.0
|
C
|
C:JA31257
|
4.8
|
22.6
|
1.0
|
C4D
|
C:NAP400
|
4.8
|
23.7
|
1.0
|
C5D
|
C:NAP400
|
4.8
|
20.8
|
1.0
|
C7
|
C:JA31257
|
4.9
|
22.6
|
1.0
|
O
|
C:HOH2086
|
4.9
|
34.5
|
1.0
|
PN
|
C:NAP400
|
4.9
|
23.7
|
1.0
|
C1D
|
C:NAP400
|
4.9
|
19.2
|
1.0
|
|
Fluorine binding site 7 out
of 16 in 4d44
Go back to
Fluorine Binding Sites List in 4d44
Fluorine binding site 7 out
of 16 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1258
b:31.1
occ:1.00
|
F1
|
C:JA31258
|
0.0
|
31.1
|
1.0
|
C8
|
C:JA31258
|
1.4
|
28.1
|
1.0
|
C7
|
C:JA31258
|
2.3
|
29.0
|
1.0
|
C9
|
C:JA31258
|
2.4
|
24.9
|
1.0
|
C10
|
C:JA31258
|
2.8
|
24.0
|
1.0
|
CE1
|
D:PHE204
|
3.1
|
29.1
|
1.0
|
CB
|
D:ALA198
|
3.1
|
32.1
|
1.0
|
O7N
|
D:NAP400
|
3.2
|
26.2
|
1.0
|
CD1
|
D:PHE204
|
3.3
|
27.4
|
1.0
|
C11
|
C:JA31258
|
3.3
|
24.5
|
1.0
|
CA
|
D:ALA198
|
3.4
|
33.5
|
1.0
|
C7N
|
D:NAP400
|
3.5
|
29.9
|
1.0
|
C1
|
C:JA31258
|
3.6
|
27.8
|
1.0
|
C12
|
C:JA31258
|
3.6
|
27.9
|
1.0
|
N7N
|
D:NAP400
|
3.8
|
24.6
|
1.0
|
CG2
|
D:VAL201
|
4.1
|
33.1
|
1.0
|
C
|
C:JA31258
|
4.1
|
26.7
|
1.0
|
N
|
D:ALA198
|
4.3
|
32.3
|
1.0
|
CZ
|
D:PHE204
|
4.3
|
31.8
|
1.0
|
O
|
D:ILE193
|
4.3
|
29.2
|
1.0
|
C3N
|
D:NAP400
|
4.3
|
25.9
|
1.0
|
CG
|
D:PHE204
|
4.5
|
32.6
|
1.0
|
CB
|
D:VAL201
|
4.5
|
34.1
|
1.0
|
C
|
D:ALA198
|
4.5
|
34.8
|
1.0
|
O
|
D:ALA198
|
4.6
|
36.5
|
1.0
|
O1
|
C:JA31258
|
4.8
|
28.5
|
1.0
|
N
|
D:ILE193
|
4.9
|
25.0
|
1.0
|
C4N
|
D:NAP400
|
4.9
|
25.7
|
1.0
|
|
Fluorine binding site 8 out
of 16 in 4d44
Go back to
Fluorine Binding Sites List in 4d44
Fluorine binding site 8 out
of 16 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F1258
b:33.0
occ:1.00
|
F
|
C:JA31258
|
0.0
|
33.0
|
1.0
|
C6
|
C:JA31258
|
1.3
|
28.6
|
1.0
|
N
|
C:JA31258
|
2.4
|
33.8
|
1.0
|
C2
|
C:JA31258
|
2.4
|
25.2
|
1.0
|
O1
|
C:JA31258
|
2.7
|
28.5
|
1.0
|
OG
|
D:SER197
|
3.3
|
31.0
|
1.0
|
C2D
|
D:NAP400
|
3.3
|
28.3
|
1.0
|
CB
|
D:SER197
|
3.4
|
31.2
|
1.0
|
O2D
|
D:NAP400
|
3.4
|
24.8
|
1.0
|
CB
|
D:ALA95
|
3.4
|
21.1
|
1.0
|
O
|
D:ALA95
|
3.6
|
26.7
|
1.0
|
C5
|
C:JA31258
|
3.6
|
31.8
|
1.0
|
C3D
|
D:NAP400
|
3.6
|
28.9
|
1.0
|
C3
|
C:JA31258
|
3.6
|
25.1
|
1.0
|
O
|
D:HOH2051
|
3.7
|
17.0
|
1.0
|
O5D
|
D:NAP400
|
3.8
|
30.3
|
1.0
|
C
|
D:ALA95
|
3.9
|
25.5
|
1.0
|
C1
|
C:JA31258
|
4.1
|
27.8
|
1.0
|
CA
|
D:ALA95
|
4.1
|
23.2
|
1.0
|
C4
|
C:JA31258
|
4.1
|
32.3
|
1.0
|
N
|
D:ALA95
|
4.3
|
25.6
|
1.0
|
C5B
|
D:NAP400
|
4.4
|
28.1
|
1.0
|
O3D
|
D:NAP400
|
4.5
|
28.0
|
1.0
|
O
|
C:JA31258
|
4.5
|
26.4
|
1.0
|
N
|
D:PHE96
|
4.6
|
22.3
|
1.0
|
O3
|
D:NAP400
|
4.7
|
29.5
|
1.0
|
C4D
|
D:NAP400
|
4.7
|
30.2
|
1.0
|
C5D
|
D:NAP400
|
4.7
|
24.9
|
1.0
|
C1D
|
D:NAP400
|
4.8
|
27.6
|
1.0
|
CA
|
D:SER197
|
4.8
|
29.8
|
1.0
|
C
|
C:JA31258
|
4.8
|
26.7
|
1.0
|
PN
|
D:NAP400
|
4.9
|
27.8
|
1.0
|
O
|
C:HOH2167
|
5.0
|
18.6
|
1.0
|
C7
|
C:JA31258
|
5.0
|
29.0
|
1.0
|
|
Fluorine binding site 9 out
of 16 in 4d44
Go back to
Fluorine Binding Sites List in 4d44
Fluorine binding site 9 out
of 16 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:F1257
b:22.0
occ:1.00
|
F1
|
E:JA31257
|
0.0
|
22.0
|
1.0
|
C8
|
E:JA31257
|
1.4
|
21.8
|
1.0
|
C7
|
E:JA31257
|
2.3
|
20.1
|
1.0
|
C9
|
E:JA31257
|
2.4
|
18.2
|
1.0
|
C10
|
E:JA31257
|
2.9
|
19.1
|
1.0
|
O7N
|
E:NAP400
|
3.1
|
18.6
|
1.0
|
CE1
|
E:PHE204
|
3.1
|
21.6
|
1.0
|
CB
|
E:ALA198
|
3.2
|
22.4
|
1.0
|
C11
|
E:JA31257
|
3.3
|
19.5
|
1.0
|
CD1
|
E:PHE204
|
3.4
|
19.3
|
1.0
|
CA
|
E:ALA198
|
3.4
|
21.3
|
1.0
|
C7N
|
E:NAP400
|
3.5
|
18.5
|
1.0
|
C1
|
E:JA31257
|
3.6
|
20.3
|
1.0
|
C12
|
E:JA31257
|
3.6
|
16.2
|
1.0
|
N7N
|
E:NAP400
|
3.8
|
16.3
|
1.0
|
CG2
|
E:VAL201
|
4.0
|
25.4
|
1.0
|
C
|
E:JA31257
|
4.1
|
16.8
|
1.0
|
CZ
|
E:PHE204
|
4.2
|
22.6
|
1.0
|
N
|
E:ALA198
|
4.2
|
18.4
|
1.0
|
C3N
|
E:NAP400
|
4.3
|
19.1
|
1.0
|
O
|
E:ILE193
|
4.4
|
20.1
|
1.0
|
C
|
E:ALA198
|
4.5
|
23.2
|
1.0
|
CG
|
E:PHE204
|
4.6
|
19.8
|
1.0
|
O
|
E:ALA198
|
4.6
|
22.8
|
1.0
|
CB
|
E:VAL201
|
4.6
|
22.5
|
1.0
|
O1
|
E:JA31257
|
4.7
|
19.9
|
1.0
|
N
|
E:ILE193
|
4.9
|
16.3
|
1.0
|
C
|
E:SER197
|
4.9
|
19.0
|
1.0
|
C4N
|
E:NAP400
|
4.9
|
18.8
|
1.0
|
C2N
|
E:NAP400
|
5.0
|
19.5
|
1.0
|
|
Fluorine binding site 10 out
of 16 in 4d44
Go back to
Fluorine Binding Sites List in 4d44
Fluorine binding site 10 out
of 16 in the Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Crystal Structure of S. Aureus Fabi in Complex with Nadp and 5-Ethyl-4-Fluoro-2-((2-Fluoropyridin-3-Yl)Oxy)Phenol within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:F1257
b:22.3
occ:1.00
|
F
|
E:JA31257
|
0.0
|
22.3
|
1.0
|
C6
|
E:JA31257
|
1.3
|
23.8
|
1.0
|
N
|
E:JA31257
|
2.3
|
27.6
|
1.0
|
C2
|
E:JA31257
|
2.4
|
19.7
|
1.0
|
O1
|
E:JA31257
|
2.7
|
19.9
|
1.0
|
CB
|
E:SER197
|
3.2
|
19.2
|
1.0
|
OG
|
E:SER197
|
3.3
|
20.2
|
1.0
|
C2D
|
E:NAP400
|
3.4
|
18.2
|
1.0
|
O
|
E:HOH2083
|
3.4
|
15.5
|
1.0
|
O2D
|
E:NAP400
|
3.5
|
20.6
|
1.0
|
CB
|
E:ALA95
|
3.5
|
15.8
|
1.0
|
O
|
E:ALA95
|
3.5
|
18.8
|
1.0
|
C5
|
E:JA31257
|
3.6
|
23.8
|
1.0
|
C3D
|
E:NAP400
|
3.6
|
20.5
|
1.0
|
C3
|
E:JA31257
|
3.6
|
18.1
|
1.0
|
O5D
|
E:NAP400
|
3.9
|
22.0
|
1.0
|
C
|
E:ALA95
|
4.0
|
18.1
|
1.0
|
C1
|
E:JA31257
|
4.1
|
20.3
|
1.0
|
C4
|
E:JA31257
|
4.1
|
24.3
|
1.0
|
CA
|
E:ALA95
|
4.2
|
16.8
|
1.0
|
N
|
E:ALA95
|
4.3
|
16.3
|
1.0
|
C5B
|
E:NAP400
|
4.5
|
18.7
|
1.0
|
O
|
E:JA31257
|
4.6
|
18.4
|
1.0
|
O3D
|
E:NAP400
|
4.6
|
20.5
|
1.0
|
O3
|
E:NAP400
|
4.6
|
20.8
|
1.0
|
CA
|
E:SER197
|
4.7
|
19.6
|
1.0
|
N
|
E:PHE96
|
4.7
|
15.4
|
1.0
|
C4D
|
E:NAP400
|
4.7
|
19.3
|
1.0
|
C5D
|
E:NAP400
|
4.8
|
19.7
|
1.0
|
C1D
|
E:NAP400
|
4.8
|
15.9
|
1.0
|
C
|
E:JA31257
|
4.9
|
16.8
|
1.0
|
PN
|
E:NAP400
|
4.9
|
20.6
|
1.0
|
C7
|
E:JA31257
|
4.9
|
20.1
|
1.0
|
O2N
|
E:NAP400
|
5.0
|
19.7
|
1.0
|
O
|
E:HOH2084
|
5.0
|
27.8
|
1.0
|
|
Reference:
J.Schiebel,
A.Chang,
B.Merget,
G.R.Bommineni,
W.Yu,
L.A.Spagnuolo,
M.V.Baxter,
M.Tareilus,
P.J.Tonge,
C.Kisker,
C.A.Sotriffer.
An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction. Biochemistry 2015.
ISSN: ESSN 1520-4995
PubMed: 25706582
DOI: 10.1021/BI5014358
Page generated: Thu Aug 1 00:51:31 2024
|