Fluorine in PDB 2x0h: BTGH84 Michaelis Complex
Enzymatic activity of BTGH84 Michaelis Complex
All present enzymatic activity of BTGH84 Michaelis Complex:
3.2.1.52;
Protein crystallography data
The structure of BTGH84 Michaelis Complex, PDB code: 2x0h
was solved by
Y.He,
G.J.Davies,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
48.08 /
2.21
|
Space group
|
P 2 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
51.630,
163.147,
224.549,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
19.42 /
22.589
|
Other elements in 2x0h:
The structure of BTGH84 Michaelis Complex also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the BTGH84 Michaelis Complex
(pdb code 2x0h). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the
BTGH84 Michaelis Complex, PDB code: 2x0h:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Fluorine binding site 1 out
of 8 in 2x0h
Go back to
Fluorine Binding Sites List in 2x0h
Fluorine binding site 1 out
of 8 in the BTGH84 Michaelis Complex
![](/pictures/F/pdb/x0/2x0h-F-sphere_01.jpg) Mono view
![](/pictures/F/pdb/x0/2x0h-F-sphere_01_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of BTGH84 Michaelis Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1000
b:37.7
occ:1.00
|
F1
|
A:14T1000
|
0.0
|
37.7
|
1.0
|
C7
|
A:14T1000
|
1.4
|
34.5
|
1.0
|
F2
|
A:14T1000
|
2.2
|
39.5
|
1.0
|
C8
|
A:14T1000
|
2.4
|
34.8
|
1.0
|
O5
|
A:14T1000
|
2.7
|
31.4
|
1.0
|
CG2
|
A:THR310
|
3.0
|
25.5
|
1.0
|
CD2
|
A:TRP337
|
3.3
|
22.9
|
1.0
|
CE2
|
A:TRP337
|
3.4
|
24.1
|
1.0
|
CG
|
A:TRP337
|
3.5
|
24.5
|
1.0
|
CD1
|
A:TYR282
|
3.5
|
29.7
|
1.0
|
N1
|
A:14T1000
|
3.6
|
35.1
|
1.0
|
NE1
|
A:TRP337
|
3.7
|
23.9
|
1.0
|
CE3
|
A:TRP337
|
3.7
|
22.9
|
1.0
|
SG
|
A:CYS278
|
3.7
|
27.4
|
1.0
|
CD1
|
A:TRP337
|
3.7
|
24.7
|
1.0
|
CG
|
A:TYR282
|
3.9
|
29.3
|
1.0
|
CZ2
|
A:TRP337
|
3.9
|
24.1
|
1.0
|
CE1
|
A:TYR282
|
4.0
|
29.1
|
1.0
|
CZ3
|
A:TRP337
|
4.2
|
23.5
|
1.0
|
CB
|
A:TRP337
|
4.2
|
23.2
|
1.0
|
CH2
|
A:TRP337
|
4.3
|
22.3
|
1.0
|
CB
|
A:TYR282
|
4.3
|
27.2
|
1.0
|
CB
|
A:THR310
|
4.4
|
25.8
|
1.0
|
CD2
|
A:TYR282
|
4.6
|
33.1
|
1.0
|
ND2
|
A:ASN339
|
4.6
|
20.3
|
1.0
|
CZ
|
A:TYR282
|
4.6
|
33.8
|
1.0
|
OD2
|
A:ASP242
|
4.6
|
34.3
|
1.0
|
CE2
|
A:TYR282
|
4.9
|
33.8
|
1.0
|
C5
|
A:14T1000
|
4.9
|
37.2
|
1.0
|
OG1
|
A:THR310
|
5.0
|
28.3
|
1.0
|
|
Fluorine binding site 2 out
of 8 in 2x0h
Go back to
Fluorine Binding Sites List in 2x0h
Fluorine binding site 2 out
of 8 in the BTGH84 Michaelis Complex
![](/pictures/F/pdb/x0/2x0h-F-sphere_02.jpg) Mono view
![](/pictures/F/pdb/x0/2x0h-F-sphere_02_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of BTGH84 Michaelis Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1000
b:39.5
occ:1.00
|
F2
|
A:14T1000
|
0.0
|
39.5
|
1.0
|
C7
|
A:14T1000
|
1.4
|
34.5
|
1.0
|
F1
|
A:14T1000
|
2.2
|
37.7
|
1.0
|
C8
|
A:14T1000
|
2.3
|
34.8
|
1.0
|
N1
|
A:14T1000
|
2.7
|
35.1
|
1.0
|
CB
|
A:ASP242
|
2.9
|
31.5
|
1.0
|
OD2
|
A:ASP242
|
2.9
|
34.3
|
1.0
|
CG
|
A:ASP242
|
3.2
|
32.7
|
1.0
|
O5
|
A:14T1000
|
3.3
|
31.4
|
1.0
|
CD2
|
A:TYR282
|
3.3
|
33.1
|
1.0
|
CG
|
A:TYR282
|
3.3
|
29.3
|
1.0
|
SG
|
A:CYS278
|
3.4
|
27.4
|
1.0
|
CE2
|
A:TYR282
|
3.4
|
33.8
|
1.0
|
CD1
|
A:TYR282
|
3.5
|
29.7
|
1.0
|
CZ
|
A:TYR282
|
3.6
|
33.8
|
1.0
|
CE1
|
A:TYR282
|
3.6
|
29.1
|
1.0
|
CB
|
A:TYR282
|
4.1
|
27.2
|
1.0
|
C5
|
A:14T1000
|
4.1
|
37.2
|
1.0
|
OD1
|
A:ASP242
|
4.3
|
28.9
|
1.0
|
CA
|
A:ASP242
|
4.4
|
32.8
|
1.0
|
OH
|
A:TYR282
|
4.4
|
35.5
|
1.0
|
CZ2
|
A:TRP337
|
4.6
|
24.1
|
1.0
|
CH2
|
A:TRP337
|
4.7
|
22.3
|
1.0
|
CE2
|
A:TRP337
|
4.7
|
24.1
|
1.0
|
CG2
|
A:THR310
|
4.7
|
25.5
|
1.0
|
CZ3
|
A:TRP337
|
4.8
|
23.5
|
1.0
|
C1
|
A:14T1000
|
4.8
|
40.6
|
1.0
|
CD2
|
A:TRP337
|
4.9
|
22.9
|
1.0
|
CE3
|
A:TRP337
|
4.9
|
22.9
|
1.0
|
O
|
A:PRO279
|
4.9
|
30.6
|
1.0
|
CB
|
A:CYS278
|
5.0
|
24.1
|
1.0
|
C6
|
A:14T1000
|
5.0
|
33.5
|
1.0
|
|
Fluorine binding site 3 out
of 8 in 2x0h
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Fluorine Binding Sites List in 2x0h
Fluorine binding site 3 out
of 8 in the BTGH84 Michaelis Complex
![](/pictures/F/pdb/x0/2x0h-F-sphere_03.jpg) Mono view
![](/pictures/F/pdb/x0/2x0h-F-sphere_03_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of BTGH84 Michaelis Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1000
b:59.1
occ:0.70
|
F3
|
A:14T1000
|
0.0
|
59.1
|
0.7
|
C14
|
A:14T1000
|
1.4
|
55.6
|
0.7
|
C13
|
A:14T1000
|
2.4
|
57.3
|
0.7
|
C9
|
A:14T1000
|
2.4
|
51.1
|
0.7
|
F4
|
A:14T1000
|
2.7
|
59.6
|
0.7
|
CZ2
|
A:TRP286
|
3.1
|
49.1
|
1.0
|
CE1
|
A:HIS433
|
3.3
|
38.4
|
1.0
|
CH2
|
A:TRP286
|
3.6
|
47.5
|
1.0
|
C12
|
A:14T1000
|
3.6
|
56.9
|
0.7
|
C10
|
A:14T1000
|
3.7
|
50.5
|
0.7
|
CG2
|
A:VAL314
|
4.0
|
35.6
|
1.0
|
NE2
|
A:HIS433
|
4.1
|
37.0
|
1.0
|
C11
|
A:14T1000
|
4.1
|
52.6
|
0.7
|
ND1
|
A:HIS433
|
4.3
|
37.2
|
1.0
|
CE2
|
A:TRP286
|
4.3
|
49.1
|
1.0
|
CG1
|
A:VAL314
|
4.5
|
32.3
|
1.0
|
CB
|
A:VAL314
|
4.6
|
34.2
|
1.0
|
O
|
A:HOH2240
|
4.8
|
48.0
|
1.0
|
NE1
|
A:TRP286
|
4.8
|
51.1
|
1.0
|
OH
|
A:TYR282
|
4.9
|
35.5
|
1.0
|
CZ3
|
A:TRP286
|
4.9
|
49.2
|
1.0
|
O6
|
A:14T1000
|
4.9
|
46.0
|
0.7
|
O
|
A:HOH2317
|
4.9
|
42.2
|
1.0
|
|
Fluorine binding site 4 out
of 8 in 2x0h
Go back to
Fluorine Binding Sites List in 2x0h
Fluorine binding site 4 out
of 8 in the BTGH84 Michaelis Complex
![](/pictures/F/pdb/x0/2x0h-F-sphere_04.jpg) Mono view
![](/pictures/F/pdb/x0/2x0h-F-sphere_04_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of BTGH84 Michaelis Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1000
b:59.6
occ:0.70
|
F4
|
A:14T1000
|
0.0
|
59.6
|
0.7
|
C13
|
A:14T1000
|
1.4
|
57.3
|
0.7
|
C12
|
A:14T1000
|
2.4
|
56.9
|
0.7
|
C14
|
A:14T1000
|
2.4
|
55.6
|
0.7
|
F3
|
A:14T1000
|
2.7
|
59.1
|
0.7
|
C11
|
A:14T1000
|
3.6
|
52.6
|
0.7
|
C9
|
A:14T1000
|
3.7
|
51.1
|
0.7
|
CH2
|
A:TRP286
|
3.7
|
47.5
|
1.0
|
CZ2
|
A:TRP286
|
3.8
|
49.1
|
1.0
|
C10
|
A:14T1000
|
4.2
|
50.5
|
0.7
|
|
Fluorine binding site 5 out
of 8 in 2x0h
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Fluorine Binding Sites List in 2x0h
Fluorine binding site 5 out
of 8 in the BTGH84 Michaelis Complex
![](/pictures/F/pdb/x0/2x0h-F-sphere_05.jpg) Mono view
![](/pictures/F/pdb/x0/2x0h-F-sphere_05_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of BTGH84 Michaelis Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1000
b:31.2
occ:1.00
|
F1
|
B:14T1000
|
0.0
|
31.2
|
1.0
|
C7
|
B:14T1000
|
1.4
|
31.1
|
1.0
|
F2
|
B:14T1000
|
2.1
|
35.5
|
1.0
|
C8
|
B:14T1000
|
2.3
|
31.1
|
1.0
|
O5
|
B:14T1000
|
2.5
|
28.4
|
1.0
|
CG2
|
B:THR310
|
3.0
|
23.7
|
1.0
|
CD2
|
B:TRP337
|
3.0
|
21.7
|
1.0
|
CE2
|
B:TRP337
|
3.2
|
23.9
|
1.0
|
CG
|
B:TRP337
|
3.4
|
22.6
|
1.0
|
CE3
|
B:TRP337
|
3.4
|
18.1
|
1.0
|
N1
|
B:14T1000
|
3.5
|
31.0
|
1.0
|
NE1
|
B:TRP337
|
3.6
|
24.2
|
1.0
|
CD1
|
B:TRP337
|
3.7
|
24.0
|
1.0
|
CZ2
|
B:TRP337
|
3.7
|
23.4
|
1.0
|
SG
|
B:CYS278
|
3.8
|
28.7
|
1.0
|
CZ3
|
B:TRP337
|
3.9
|
17.6
|
1.0
|
CD1
|
B:TYR282
|
3.9
|
31.4
|
1.0
|
CH2
|
B:TRP337
|
4.0
|
21.2
|
1.0
|
CB
|
B:TRP337
|
4.1
|
23.1
|
1.0
|
CG
|
B:TYR282
|
4.1
|
28.2
|
1.0
|
CE1
|
B:TYR282
|
4.3
|
31.0
|
1.0
|
CB
|
B:TYR282
|
4.5
|
28.2
|
1.0
|
CB
|
B:THR310
|
4.5
|
25.4
|
1.0
|
ND2
|
B:ASN339
|
4.7
|
20.7
|
1.0
|
OD2
|
B:ASP242
|
4.7
|
36.8
|
1.0
|
CD2
|
B:TYR282
|
4.7
|
27.9
|
1.0
|
C5
|
B:14T1000
|
4.8
|
35.1
|
1.0
|
CZ
|
B:TYR282
|
4.8
|
31.5
|
1.0
|
CB
|
B:ASP242
|
5.0
|
31.5
|
1.0
|
|
Fluorine binding site 6 out
of 8 in 2x0h
Go back to
Fluorine Binding Sites List in 2x0h
Fluorine binding site 6 out
of 8 in the BTGH84 Michaelis Complex
![](/pictures/F/pdb/x0/2x0h-F-sphere_06.jpg) Mono view
![](/pictures/F/pdb/x0/2x0h-F-sphere_06_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of BTGH84 Michaelis Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1000
b:35.5
occ:1.00
|
F2
|
B:14T1000
|
0.0
|
35.5
|
1.0
|
C7
|
B:14T1000
|
1.4
|
31.1
|
1.0
|
F1
|
B:14T1000
|
2.1
|
31.2
|
1.0
|
C8
|
B:14T1000
|
2.4
|
31.1
|
1.0
|
N1
|
B:14T1000
|
2.9
|
31.0
|
1.0
|
CB
|
B:ASP242
|
3.0
|
31.5
|
1.0
|
CD2
|
B:TYR282
|
3.1
|
27.9
|
1.0
|
CG
|
B:TYR282
|
3.2
|
28.2
|
1.0
|
O5
|
B:14T1000
|
3.3
|
28.4
|
1.0
|
SG
|
B:CYS278
|
3.3
|
28.7
|
1.0
|
OD2
|
B:ASP242
|
3.3
|
36.8
|
1.0
|
CE2
|
B:TYR282
|
3.3
|
28.3
|
1.0
|
CD1
|
B:TYR282
|
3.4
|
31.4
|
1.0
|
CG
|
B:ASP242
|
3.5
|
33.5
|
1.0
|
CZ
|
B:TYR282
|
3.6
|
31.5
|
1.0
|
CE1
|
B:TYR282
|
3.6
|
31.0
|
1.0
|
CB
|
B:TYR282
|
3.8
|
28.2
|
1.0
|
C5
|
B:14T1000
|
4.3
|
35.1
|
1.0
|
CA
|
B:ASP242
|
4.4
|
33.5
|
1.0
|
CG2
|
B:THR310
|
4.5
|
23.7
|
1.0
|
OH
|
B:TYR282
|
4.5
|
34.9
|
1.0
|
OD1
|
B:ASP242
|
4.5
|
32.8
|
1.0
|
CH2
|
B:TRP337
|
4.7
|
21.2
|
1.0
|
CZ3
|
B:TRP337
|
4.7
|
17.6
|
1.0
|
CZ2
|
B:TRP337
|
4.7
|
23.4
|
1.0
|
CE3
|
B:TRP337
|
4.8
|
18.1
|
1.0
|
CE2
|
B:TRP337
|
4.8
|
23.9
|
1.0
|
CD2
|
B:TRP337
|
4.8
|
21.7
|
1.0
|
C1
|
B:14T1000
|
4.9
|
39.7
|
1.0
|
O
|
B:PRO279
|
4.9
|
26.4
|
1.0
|
CB
|
B:CYS278
|
5.0
|
26.1
|
1.0
|
|
Fluorine binding site 7 out
of 8 in 2x0h
Go back to
Fluorine Binding Sites List in 2x0h
Fluorine binding site 7 out
of 8 in the BTGH84 Michaelis Complex
![](/pictures/F/pdb/x0/2x0h-F-sphere_07.jpg) Mono view
![](/pictures/F/pdb/x0/2x0h-F-sphere_07_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of BTGH84 Michaelis Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1000
b:61.3
occ:0.70
|
F3
|
B:14T1000
|
0.0
|
61.3
|
0.7
|
C14
|
B:14T1000
|
1.3
|
56.5
|
0.7
|
C13
|
B:14T1000
|
2.4
|
57.7
|
0.7
|
C9
|
B:14T1000
|
2.4
|
51.8
|
0.7
|
F4
|
B:14T1000
|
2.7
|
59.0
|
0.7
|
CE1
|
B:HIS433
|
3.2
|
36.4
|
1.0
|
CZ2
|
B:TRP286
|
3.2
|
65.3
|
1.0
|
CG2
|
B:VAL314
|
3.5
|
34.6
|
1.0
|
C10
|
B:14T1000
|
3.6
|
50.5
|
0.7
|
C12
|
B:14T1000
|
3.7
|
55.6
|
0.7
|
CH2
|
B:TRP286
|
3.8
|
67.2
|
1.0
|
O
|
B:HOH2401
|
3.8
|
40.2
|
1.0
|
NE2
|
B:HIS433
|
4.0
|
36.0
|
1.0
|
C11
|
B:14T1000
|
4.1
|
52.5
|
0.7
|
CG1
|
B:VAL314
|
4.2
|
31.1
|
1.0
|
ND1
|
B:HIS433
|
4.2
|
37.3
|
1.0
|
CB
|
B:VAL314
|
4.2
|
31.6
|
1.0
|
CE2
|
B:TRP286
|
4.2
|
63.7
|
1.0
|
OH
|
B:TYR282
|
4.5
|
34.9
|
1.0
|
NE1
|
B:TRP286
|
4.7
|
62.7
|
1.0
|
O6
|
B:14T1000
|
4.8
|
46.2
|
0.7
|
|
Fluorine binding site 8 out
of 8 in 2x0h
Go back to
Fluorine Binding Sites List in 2x0h
Fluorine binding site 8 out
of 8 in the BTGH84 Michaelis Complex
![](/pictures/F/pdb/x0/2x0h-F-sphere_08.jpg) Mono view
![](/pictures/F/pdb/x0/2x0h-F-sphere_08_stereo.jpg) Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of BTGH84 Michaelis Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1000
b:59.0
occ:0.70
|
F4
|
B:14T1000
|
0.0
|
59.0
|
0.7
|
C13
|
B:14T1000
|
1.3
|
57.7
|
0.7
|
C14
|
B:14T1000
|
2.4
|
56.5
|
0.7
|
C12
|
B:14T1000
|
2.4
|
55.6
|
0.7
|
F3
|
B:14T1000
|
2.7
|
61.3
|
0.7
|
C9
|
B:14T1000
|
3.6
|
51.8
|
0.7
|
C11
|
B:14T1000
|
3.7
|
52.5
|
0.7
|
CZ2
|
B:TRP286
|
4.1
|
65.3
|
1.0
|
CH2
|
B:TRP286
|
4.1
|
67.2
|
1.0
|
C10
|
B:14T1000
|
4.1
|
50.5
|
0.7
|
O
|
B:HOH2401
|
4.8
|
40.2
|
1.0
|
|
Reference:
Y.He,
M.S.Macauley,
K.A.Stubbs,
D.J.Vocadlo,
G.J.Davies.
Visualizing the Reaction Coordinate of An O-Glcnac Hydrolase J.Am.Chem.Soc. V. 132 1807 2010.
ISSN: ISSN 0002-7863
PubMed: 20067256
DOI: 10.1021/JA9086769
Page generated: Wed Jul 31 16:32:02 2024
|