Fluorine in PDB 6gpj: Crystal Structure of Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man
Enzymatic activity of Crystal Structure of Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man
All present enzymatic activity of Crystal Structure of Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man:
4.2.1.47;
Protein crystallography data
The structure of Crystal Structure of Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man, PDB code: 6gpj
was solved by
M.Pfeiffer,
T.Krojer,
C.Johansson,
F.Von Delft,
C.Bountra,
C.H.Arrowsmith,
A.Edwards,
B.Nidetzky,
U.Oppermann,
Structural Genomics Consortium(Sgc),
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
63.90 /
1.94
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
92.080,
114.438,
140.536,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
21 /
23.8
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man
(pdb code 6gpj). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the
Crystal Structure of Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man, PDB code: 6gpj:
Jump to Fluorine binding site number:
1;
2;
3;
4;
Fluorine binding site 1 out
of 4 in 6gpj
Go back to
Fluorine Binding Sites List in 6gpj
Fluorine binding site 1 out
of 4 in the Crystal Structure of Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man
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 Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F402
b:28.1
occ:1.00
|
F
|
A:G4F402
|
0.0
|
28.1
|
1.0
|
C12
|
A:G4F402
|
1.4
|
26.1
|
1.0
|
C13
|
A:G4F402
|
2.4
|
25.1
|
1.0
|
C10
|
A:G4F402
|
2.4
|
28.2
|
1.0
|
OG1
|
A:THR155
|
2.6
|
21.7
|
1.0
|
OH
|
A:TYR179
|
2.8
|
18.7
|
1.0
|
O10
|
A:G4F402
|
2.8
|
22.7
|
1.0
|
C11
|
A:G4F402
|
2.9
|
31.0
|
1.0
|
CE2
|
A:TYR179
|
3.2
|
18.0
|
1.0
|
CZ
|
A:TYR179
|
3.3
|
18.1
|
1.0
|
CB
|
A:THR155
|
3.5
|
20.1
|
1.0
|
CG
|
A:GLU157
|
3.5
|
25.2
|
1.0
|
O8
|
A:G4F402
|
3.6
|
24.8
|
1.0
|
C9
|
A:G4F402
|
3.7
|
24.0
|
1.0
|
O9
|
A:G4F402
|
3.8
|
38.3
|
1.0
|
C5N
|
A:NAP403
|
3.9
|
18.6
|
1.0
|
C4N
|
A:NAP403
|
4.0
|
18.7
|
1.0
|
CG2
|
A:THR155
|
4.1
|
20.1
|
1.0
|
C6N
|
A:NAP403
|
4.1
|
18.8
|
1.0
|
CB
|
A:GLU157
|
4.1
|
24.4
|
1.0
|
C8
|
A:G4F402
|
4.1
|
25.1
|
1.0
|
C3N
|
A:NAP403
|
4.2
|
19.3
|
1.0
|
O7
|
A:G4F402
|
4.2
|
21.9
|
1.0
|
N1N
|
A:NAP403
|
4.2
|
20.1
|
1.0
|
C2N
|
A:NAP403
|
4.3
|
19.5
|
1.0
|
CD2
|
A:TYR179
|
4.4
|
17.6
|
1.0
|
O6
|
A:G4F402
|
4.5
|
22.8
|
1.0
|
CE1
|
A:TYR179
|
4.6
|
17.2
|
1.0
|
N
|
A:GLU157
|
4.7
|
21.0
|
1.0
|
CD
|
A:GLU157
|
4.7
|
26.7
|
1.0
|
CA
|
A:THR155
|
4.8
|
19.7
|
1.0
|
OE1
|
A:GLU157
|
4.9
|
28.5
|
1.0
|
O2D
|
A:NAP403
|
4.9
|
17.5
|
1.0
|
C7N
|
A:NAP403
|
5.0
|
20.1
|
1.0
|
|
Fluorine binding site 2 out
of 4 in 6gpj
Go back to
Fluorine Binding Sites List in 6gpj
Fluorine binding site 2 out
of 4 in the Crystal Structure of Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man
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 Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F402
b:29.8
occ:1.00
|
F
|
D:G4F402
|
0.0
|
29.8
|
1.0
|
C12
|
D:G4F402
|
1.4
|
29.7
|
1.0
|
C13
|
D:G4F402
|
2.4
|
29.4
|
1.0
|
C10
|
D:G4F402
|
2.4
|
31.4
|
1.0
|
OG1
|
D:THR155
|
2.5
|
19.9
|
1.0
|
O10
|
D:G4F402
|
2.8
|
27.5
|
1.0
|
OH
|
D:TYR179
|
2.8
|
17.4
|
1.0
|
C11
|
D:G4F402
|
2.9
|
33.4
|
1.0
|
CE1
|
D:TYR179
|
3.4
|
16.9
|
1.0
|
CB
|
D:THR155
|
3.4
|
19.5
|
1.0
|
CZ
|
D:TYR179
|
3.5
|
16.5
|
1.0
|
CG
|
D:GLU157
|
3.6
|
26.8
|
1.0
|
O8
|
D:G4F402
|
3.6
|
30.4
|
1.0
|
C9
|
D:G4F402
|
3.7
|
29.4
|
1.0
|
C5N
|
D:NAP403
|
3.7
|
20.4
|
1.0
|
C4N
|
D:NAP403
|
3.8
|
19.4
|
1.0
|
C6N
|
D:NAP403
|
3.8
|
19.8
|
1.0
|
O9
|
D:G4F402
|
3.9
|
39.9
|
1.0
|
CG2
|
D:THR155
|
4.0
|
18.9
|
1.0
|
N1N
|
D:NAP403
|
4.0
|
21.1
|
1.0
|
C3N
|
D:NAP403
|
4.1
|
21.7
|
1.0
|
C8
|
D:G4F402
|
4.1
|
28.9
|
1.0
|
O7
|
D:G4F402
|
4.1
|
27.0
|
1.0
|
CB
|
D:GLU157
|
4.2
|
24.1
|
1.0
|
C2N
|
D:NAP403
|
4.2
|
21.3
|
1.0
|
O6
|
D:G4F402
|
4.5
|
28.9
|
1.0
|
CD1
|
D:TYR179
|
4.6
|
17.2
|
1.0
|
N
|
D:GLU157
|
4.7
|
20.5
|
1.0
|
CE2
|
D:TYR179
|
4.7
|
16.1
|
1.0
|
CA
|
D:THR155
|
4.8
|
19.8
|
1.0
|
CD
|
D:GLU157
|
4.8
|
27.9
|
1.0
|
O2D
|
D:NAP403
|
4.9
|
21.7
|
1.0
|
C7N
|
D:NAP403
|
4.9
|
22.7
|
1.0
|
C1D
|
D:NAP403
|
4.9
|
20.3
|
1.0
|
OE1
|
D:GLU157
|
5.0
|
35.5
|
1.0
|
|
Fluorine binding site 3 out
of 4 in 6gpj
Go back to
Fluorine Binding Sites List in 6gpj
Fluorine binding site 3 out
of 4 in the Crystal Structure of Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man
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 Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:F401
b:35.2
occ:1.00
|
F
|
C:G4F401
|
0.0
|
35.2
|
1.0
|
C12
|
C:G4F401
|
1.4
|
30.1
|
1.0
|
C13
|
C:G4F401
|
2.4
|
27.9
|
1.0
|
C10
|
C:G4F401
|
2.4
|
31.4
|
1.0
|
OG1
|
C:THR155
|
2.6
|
22.1
|
1.0
|
OH
|
C:TYR179
|
2.7
|
19.3
|
1.0
|
O10
|
C:G4F401
|
2.8
|
26.9
|
1.0
|
C11
|
C:G4F401
|
3.0
|
34.4
|
1.0
|
CE2
|
C:TYR179
|
3.2
|
20.9
|
1.0
|
CZ
|
C:TYR179
|
3.3
|
20.3
|
1.0
|
CG
|
C:GLU157
|
3.5
|
29.6
|
1.0
|
CB
|
C:THR155
|
3.5
|
22.5
|
1.0
|
O8
|
C:G4F401
|
3.6
|
28.3
|
1.0
|
C9
|
C:G4F401
|
3.7
|
26.6
|
1.0
|
O9
|
C:G4F401
|
3.8
|
38.6
|
1.0
|
C5N
|
C:NAP402
|
3.9
|
22.8
|
1.0
|
C6N
|
C:NAP402
|
4.0
|
23.1
|
1.0
|
CG2
|
C:THR155
|
4.0
|
21.5
|
1.0
|
CB
|
C:GLU157
|
4.1
|
26.6
|
1.0
|
C4N
|
C:NAP402
|
4.1
|
23.5
|
1.0
|
C8
|
C:G4F401
|
4.1
|
27.6
|
1.0
|
N1N
|
C:NAP402
|
4.2
|
23.1
|
1.0
|
O7
|
C:G4F401
|
4.2
|
25.0
|
1.0
|
C3N
|
C:NAP402
|
4.3
|
24.1
|
1.0
|
C2N
|
C:NAP402
|
4.4
|
24.3
|
1.0
|
CD2
|
C:TYR179
|
4.4
|
20.9
|
1.0
|
O6
|
C:G4F401
|
4.4
|
27.1
|
1.0
|
CE1
|
C:TYR179
|
4.6
|
19.7
|
1.0
|
N
|
C:GLU157
|
4.7
|
25.0
|
1.0
|
CD
|
C:GLU157
|
4.7
|
30.3
|
1.0
|
O2D
|
C:NAP402
|
4.8
|
23.9
|
1.0
|
CA
|
C:THR155
|
4.8
|
22.1
|
1.0
|
OE1
|
C:GLU157
|
4.9
|
34.7
|
1.0
|
C1D
|
C:NAP402
|
5.0
|
22.2
|
1.0
|
|
Fluorine binding site 4 out
of 4 in 6gpj
Go back to
Fluorine Binding Sites List in 6gpj
Fluorine binding site 4 out
of 4 in the Crystal Structure of Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man
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 Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F403
b:26.1
occ:1.00
|
F
|
B:G4F403
|
0.0
|
26.1
|
1.0
|
C12
|
B:G4F403
|
1.4
|
25.9
|
1.0
|
C13
|
B:G4F403
|
2.4
|
24.4
|
1.0
|
C10
|
B:G4F403
|
2.4
|
26.1
|
1.0
|
OG1
|
B:THR155
|
2.5
|
21.8
|
1.0
|
O10
|
B:G4F403
|
2.8
|
24.8
|
1.0
|
OH
|
B:TYR179
|
2.8
|
17.7
|
1.0
|
C11
|
B:G4F403
|
2.9
|
28.6
|
1.0
|
CE2
|
B:TYR179
|
3.3
|
16.9
|
1.0
|
CZ
|
B:TYR179
|
3.4
|
17.3
|
1.0
|
CB
|
B:THR155
|
3.4
|
20.9
|
1.0
|
CG
|
B:GLU157
|
3.6
|
24.9
|
1.0
|
O8
|
B:G4F403
|
3.6
|
25.1
|
1.0
|
C9
|
B:G4F403
|
3.7
|
24.0
|
1.0
|
O9
|
B:G4F403
|
3.7
|
30.6
|
1.0
|
C5N
|
B:NAP404
|
3.8
|
19.5
|
1.0
|
C4N
|
B:NAP404
|
3.9
|
20.0
|
1.0
|
C6N
|
B:NAP404
|
3.9
|
20.6
|
1.0
|
CG2
|
B:THR155
|
4.0
|
21.5
|
1.0
|
N1N
|
B:NAP404
|
4.1
|
20.8
|
1.0
|
C8
|
B:G4F403
|
4.1
|
22.9
|
1.0
|
C3N
|
B:NAP404
|
4.1
|
20.9
|
1.0
|
CB
|
B:GLU157
|
4.2
|
23.4
|
1.0
|
O7
|
B:G4F403
|
4.2
|
24.1
|
1.0
|
C2N
|
B:NAP404
|
4.2
|
20.5
|
1.0
|
O6
|
B:G4F403
|
4.4
|
22.3
|
1.0
|
CD2
|
B:TYR179
|
4.5
|
16.7
|
1.0
|
N
|
B:GLU157
|
4.7
|
19.1
|
1.0
|
CE1
|
B:TYR179
|
4.7
|
17.1
|
1.0
|
CD
|
B:GLU157
|
4.7
|
26.6
|
1.0
|
CA
|
B:THR155
|
4.8
|
19.3
|
1.0
|
O2D
|
B:NAP404
|
4.9
|
21.1
|
1.0
|
C7N
|
B:NAP404
|
4.9
|
21.5
|
1.0
|
C1D
|
B:NAP404
|
4.9
|
19.3
|
1.0
|
OE1
|
B:GLU157
|
5.0
|
28.6
|
1.0
|
|
Reference:
M.Pfeiffer,
C.Johansson,
T.Krojer,
K.L.Kavanagh,
U.Oppermann,
B.Nidetzky.
A Parsimonious Mechanism of Sugar Dehydration By Human Gdp-Mannose-4,6-Dehydratase. Acs Catalysis V. 9 2962 2019.
ISSN: ESSN 2155-5435
PubMed: 30984471
DOI: 10.1021/ACSCATAL.9B00064
Page generated: Thu Aug 1 20:34:41 2024
|